REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1te0_1_A DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NTNSHNQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLIIKATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGLNPTGR DATA SEQUENCE QNFLQTDASI NHGNSGGALV NSLGELMGIN TLSFDKSNDG ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDGRVIR GYIGIGGREI APLHAQGGGI DQLQGIVVNE DATA SEQUENCE VSPDGPAANA GIQVNDLIIS VDNKPAISAL ETMDQVAEIR PGSVIPVVVM DATA SEQUENCE RDDKQLTLQV TIQEYPAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.797 175.800 -0.005 0.000 0.967 37 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 38 D N 0.239 120.636 120.400 -0.005 0.000 3.163 38 D HA 0.422 5.062 4.640 0.000 0.000 0.284 38 D C 0.958 177.254 176.300 -0.007 0.000 1.368 38 D CA 0.626 54.622 54.000 -0.006 0.000 0.895 38 D CB 0.537 41.333 40.800 -0.006 0.000 1.061 38 D HN 0.118 nan 8.370 nan 0.000 0.496 39 S N -0.340 115.356 115.700 -0.007 0.000 2.383 39 S HA -0.236 4.234 4.470 0.000 0.000 0.229 39 S C 1.858 176.452 174.600 -0.009 0.000 1.030 39 S CA 1.448 59.642 58.200 -0.009 0.000 1.002 39 S CB -0.459 62.735 63.200 -0.009 0.000 0.829 39 S HN 0.572 nan 8.310 nan 0.000 0.467 40 T N 2.382 116.931 114.554 -0.008 0.000 2.684 40 T HA -0.272 4.078 4.350 0.000 0.000 0.259 40 T C 1.046 175.741 174.700 -0.009 0.000 1.086 40 T CA 2.312 64.407 62.100 -0.008 0.000 1.155 40 T CB -0.825 68.040 68.868 -0.006 0.000 0.848 40 T HN 0.625 nan 8.240 nan 0.000 0.464 41 D N 0.353 120.748 120.400 -0.009 0.000 2.340 41 D HA 0.192 4.833 4.640 0.000 0.000 0.220 41 D C 0.768 177.061 176.300 -0.012 0.000 1.039 41 D CA 0.168 54.162 54.000 -0.010 0.000 0.866 41 D CB 0.187 40.982 40.800 -0.009 0.000 0.913 41 D HN 0.479 nan 8.370 nan 0.000 0.523 42 E N 0.165 120.357 120.200 -0.013 0.000 2.312 42 E HA 0.348 4.698 4.350 0.000 0.000 0.259 42 E C -0.420 176.168 176.600 -0.020 0.000 1.122 42 E CA -0.121 56.269 56.400 -0.016 0.000 0.922 42 E CB 1.002 30.692 29.700 -0.017 0.000 1.109 42 E HN -0.136 nan 8.360 nan 0.000 0.442 43 T N 3.167 117.706 114.554 -0.025 0.000 2.791 43 T HA 0.353 4.703 4.350 0.000 0.000 0.288 43 T C -2.261 172.414 174.700 -0.041 0.000 0.999 43 T CA -1.465 60.616 62.100 -0.032 0.000 0.952 43 T CB 0.867 69.715 68.868 -0.033 0.000 0.938 43 T HN 0.294 nan 8.240 nan 0.000 0.444 44 P HA 0.409 nan 4.420 nan 0.000 0.271 44 P C -0.344 176.906 177.300 -0.082 0.000 1.216 44 P CA -0.582 62.486 63.100 -0.053 0.000 0.771 44 P CB 0.278 31.952 31.700 -0.044 0.000 0.864 45 A N 2.201 124.963 122.820 -0.096 0.000 2.540 45 A HA 0.415 4.735 4.320 0.000 0.000 0.239 45 A C 0.510 177.962 177.584 -0.221 0.000 1.061 45 A CA 0.507 52.447 52.037 -0.162 0.000 0.758 45 A CB -0.357 18.558 19.000 -0.141 0.000 0.991 45 A HN 0.597 nan 8.150 nan 0.000 0.502 46 S N 0.656 116.141 115.700 -0.358 0.000 2.558 46 S HA 0.510 4.980 4.470 0.000 0.000 0.277 46 S C -0.957 173.318 174.600 -0.542 0.000 1.143 46 S CA -0.523 57.470 58.200 -0.344 0.000 0.865 46 S CB 0.515 63.625 63.200 -0.150 0.000 1.102 46 S HN 0.555 nan 8.310 nan 0.000 0.454 47 Y N 2.454 122.748 120.300 -0.009 0.000 2.658 47 Y HA 0.287 4.837 4.550 0.000 0.000 0.276 47 Y C 1.700 177.594 175.900 -0.010 0.000 1.167 47 Y CA -0.306 57.788 58.100 -0.010 0.000 1.230 47 Y CB -0.055 38.398 38.460 -0.012 0.000 1.144 47 Y HN 0.737 nan 8.280 nan 0.000 0.529 48 N N 0.717 119.448 118.700 0.053 0.000 2.459 48 N HA -0.151 4.589 4.740 0.000 0.000 0.181 48 N C 1.724 177.256 175.510 0.037 0.000 1.046 48 N CA 0.651 53.725 53.050 0.041 0.000 0.904 48 N CB 0.001 38.494 38.487 0.010 0.000 0.964 48 N HN 0.385 nan 8.380 nan 0.000 0.444 49 L N 0.429 121.673 121.223 0.035 0.000 2.017 49 L HA 0.053 4.393 4.340 0.000 0.000 0.208 49 L C 2.177 179.069 176.870 0.037 0.000 1.073 49 L CA 1.896 56.753 54.840 0.029 0.000 0.745 49 L CB -1.059 41.014 42.059 0.023 0.000 0.894 49 L HN 0.207 nan 8.230 nan 0.000 0.432 50 A N -0.950 121.908 122.820 0.063 0.000 1.917 50 A HA -0.192 4.128 4.320 0.000 0.000 0.219 50 A C 2.241 179.841 177.584 0.026 0.000 1.182 50 A CA 2.289 54.351 52.037 0.042 0.000 0.633 50 A CB -1.231 17.799 19.000 0.051 0.000 0.819 50 A HN 0.346 nan 8.150 nan 0.000 0.448 51 V N -0.171 119.766 119.914 0.038 0.000 2.295 51 V HA -0.273 3.847 4.120 0.000 0.000 0.246 51 V C 2.593 178.698 176.094 0.017 0.000 1.049 51 V CA 2.245 64.561 62.300 0.025 0.000 1.024 51 V CB -0.858 30.984 31.823 0.032 0.000 0.648 51 V HN 0.518 nan 8.190 nan 0.000 0.447 52 R N -0.327 120.183 120.500 0.018 0.000 2.120 52 R HA -0.092 4.248 4.340 0.000 0.000 0.234 52 R C 2.476 178.781 176.300 0.008 0.000 1.123 52 R CA 1.302 57.409 56.100 0.012 0.000 0.975 52 R CB -0.226 30.080 30.300 0.010 0.000 0.866 52 R HN 0.493 nan 8.270 nan 0.000 0.446 53 R N -0.952 119.552 120.500 0.007 0.000 2.210 53 R HA 0.098 4.438 4.340 0.000 0.000 0.203 53 R C 1.678 177.976 176.300 -0.004 0.000 1.010 53 R CA 0.893 56.993 56.100 0.000 0.000 1.008 53 R CB 0.339 30.637 30.300 -0.004 0.000 0.923 53 R HN 0.135 nan 8.270 nan 0.000 0.469 54 A N 0.190 123.007 122.820 -0.004 0.000 2.026 54 A HA 0.310 4.631 4.320 0.000 0.000 0.201 54 A C 2.071 179.653 177.584 -0.003 0.000 1.318 54 A CA 0.480 52.511 52.037 -0.010 0.000 0.857 54 A CB -0.126 18.861 19.000 -0.021 0.000 0.939 54 A HN 0.210 nan 8.150 nan 0.000 0.476 55 A N 0.991 123.813 122.820 0.003 0.000 1.986 55 A HA -0.048 4.272 4.320 0.000 0.000 0.220 55 A C -0.110 177.482 177.584 0.012 0.000 1.171 55 A CA 2.094 54.135 52.037 0.007 0.000 0.640 55 A CB -1.602 17.404 19.000 0.010 0.000 0.811 55 A HN 0.438 nan 8.150 nan 0.000 0.451 56 P HA 0.011 nan 4.420 nan 0.000 0.226 56 P C 1.212 178.526 177.300 0.024 0.000 1.153 56 P CA 1.385 64.498 63.100 0.021 0.000 0.777 56 P CB -0.013 31.699 31.700 0.019 0.000 0.794 57 A N -0.961 121.869 122.820 0.017 0.000 2.208 57 A HA 0.103 4.423 4.320 0.000 0.000 0.209 57 A C 0.830 178.424 177.584 0.018 0.000 1.161 57 A CA 0.406 52.454 52.037 0.017 0.000 0.782 57 A CB -0.524 18.481 19.000 0.009 0.000 0.816 57 A HN 0.034 nan 8.150 nan 0.000 0.477 58 V N 0.551 120.474 119.914 0.016 0.000 2.383 58 V HA 0.380 4.500 4.120 0.000 0.000 0.275 58 V C -0.141 175.963 176.094 0.017 0.000 1.036 58 V CA -0.363 61.944 62.300 0.013 0.000 0.889 58 V CB 1.264 33.091 31.823 0.006 0.000 0.985 58 V HN 0.078 nan 8.190 nan 0.000 0.459 59 V N 4.448 124.371 119.914 0.015 0.000 2.815 59 V HA 0.481 4.601 4.120 0.000 0.000 0.314 59 V C -0.055 176.030 176.094 -0.015 0.000 1.064 59 V CA -0.926 61.389 62.300 0.025 0.000 0.952 59 V CB 2.520 34.370 31.823 0.046 0.000 1.020 59 V HN 0.928 nan 8.190 nan 0.000 0.439 60 N N 2.085 120.766 118.700 -0.033 0.000 2.497 60 N HA 0.359 5.099 4.740 0.000 0.000 0.271 60 N C -0.807 174.587 175.510 -0.193 0.000 1.142 60 N CA 0.051 52.993 53.050 -0.179 0.000 0.965 60 N CB 1.313 39.643 38.487 -0.261 0.000 1.077 60 N HN 0.353 nan 8.380 nan 0.000 0.462 61 V N 3.966 123.716 119.914 -0.273 0.000 2.409 61 V HA 0.335 4.455 4.120 0.000 0.000 0.291 61 V C -0.940 175.029 176.094 -0.208 0.000 1.020 61 V CA -0.622 61.597 62.300 -0.134 0.000 0.848 61 V CB 0.185 31.967 31.823 -0.068 0.000 0.990 61 V HN 0.515 nan 8.190 nan 0.000 0.430 62 Y N 3.107 123.421 120.300 0.022 0.000 2.360 62 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 62 Y C 0.554 176.463 175.900 0.015 0.000 1.039 62 Y CA -0.771 57.340 58.100 0.017 0.000 1.109 62 Y CB 1.268 39.738 38.460 0.017 0.000 1.201 62 Y HN 0.558 nan 8.280 nan 0.000 0.458 63 N N 3.979 122.775 118.700 0.160 0.000 2.527 63 N HA 0.230 4.970 4.740 0.000 0.000 0.236 63 N C -1.057 174.510 175.510 0.094 0.000 0.999 63 N CA -0.454 52.653 53.050 0.096 0.000 0.935 63 N CB 0.374 38.896 38.487 0.059 0.000 1.132 63 N HN 0.684 nan 8.380 nan 0.000 0.511 64 R N 1.694 122.240 120.500 0.077 0.000 2.346 64 R HA 0.509 4.850 4.340 0.000 0.000 0.311 64 R C 0.281 176.603 176.300 0.036 0.000 0.983 64 R CA -0.871 55.259 56.100 0.051 0.000 0.880 64 R CB 1.576 31.894 30.300 0.031 0.000 1.100 64 R HN 0.490 nan 8.270 nan 0.000 0.453 65 G N 2.593 111.411 108.800 0.030 0.000 2.389 65 G HA2 0.427 4.387 3.960 0.000 0.000 0.328 65 G HA3 0.427 4.387 3.960 0.000 0.000 0.328 65 G C -0.198 174.713 174.900 0.017 0.000 1.133 65 G CA -0.823 44.291 45.100 0.023 0.000 0.891 65 G HN 0.390 nan 8.290 nan 0.000 0.485 66 L N 3.428 124.661 121.223 0.016 0.000 2.342 66 L HA 0.150 4.490 4.340 0.000 0.000 0.285 66 L C 1.049 177.926 176.870 0.013 0.000 1.095 66 L CA -0.926 53.923 54.840 0.014 0.000 0.843 66 L CB -0.268 41.799 42.059 0.013 0.000 1.201 66 L HN 0.696 nan 8.230 nan 0.000 0.445 67 N N 1.501 120.210 118.700 0.015 0.000 2.237 67 N HA -0.061 4.679 4.740 0.000 0.000 0.222 67 N C 0.209 175.722 175.510 0.005 0.000 1.311 67 N CA 0.066 53.123 53.050 0.012 0.000 0.880 67 N CB 0.808 39.304 38.487 0.015 0.000 1.106 67 N HN 0.422 nan 8.380 nan 0.000 0.435 68 T N -1.316 113.238 114.554 -0.000 0.000 3.010 68 T HA 0.052 4.402 4.350 0.000 0.000 0.257 68 T C -0.086 174.603 174.700 -0.018 0.000 1.020 68 T CA -0.304 61.789 62.100 -0.012 0.000 0.938 68 T CB -0.375 68.486 68.868 -0.012 0.000 1.049 68 T HN 0.750 nan 8.240 nan 0.000 0.522 69 N N 0.674 119.371 118.700 -0.005 0.000 2.417 69 N HA 0.456 5.196 4.740 0.000 0.000 0.274 69 N C -0.907 174.612 175.510 0.014 0.000 0.987 69 N CA -0.572 52.477 53.050 -0.002 0.000 0.912 69 N CB 1.341 39.830 38.487 0.004 0.000 1.177 69 N HN -0.198 nan 8.380 nan 0.000 0.490 70 S N 1.323 117.034 115.700 0.018 0.000 3.430 70 S HA -0.211 4.259 4.470 0.000 0.000 0.442 70 S C 0.398 175.069 174.600 0.118 0.000 0.845 70 S CA 0.981 59.227 58.200 0.077 0.000 1.357 70 S CB -1.543 61.707 63.200 0.082 0.000 0.925 70 S HN 1.069 nan 8.310 nan 0.000 0.642 71 H N -0.169 118.901 119.070 -0.001 0.000 4.820 71 H HA -0.243 4.313 4.556 0.000 0.000 0.092 71 H C 0.645 175.972 175.328 -0.001 0.000 0.591 71 H CA 2.280 58.327 56.048 -0.001 0.000 1.165 71 H CB -0.816 28.945 29.762 -0.002 0.000 0.547 71 H HN 0.862 nan 8.280 nan 0.000 0.670 72 N N -2.169 116.597 118.700 0.110 0.000 7.044 72 N HA -0.072 4.668 4.740 0.000 0.000 0.428 72 N C -0.436 175.102 175.510 0.047 0.000 0.942 72 N CA 0.210 53.295 53.050 0.058 0.000 1.163 72 N CB -0.145 38.369 38.487 0.046 0.000 0.845 72 N HN 0.258 nan 8.380 nan 0.000 0.188 73 Q N -1.250 118.568 119.800 0.029 0.000 0.844 73 Q HA -0.161 4.179 4.340 0.000 0.000 0.260 73 Q C -0.662 175.343 176.000 0.010 0.000 1.072 73 Q CA 1.475 57.287 55.803 0.016 0.000 0.647 73 Q CB -1.137 27.607 28.738 0.010 0.000 4.579 73 Q HN 0.652 nan 8.270 nan 0.000 0.352 74 L N 0.104 121.328 121.223 0.001 0.000 2.955 74 L HA 0.578 4.918 4.340 0.000 0.000 0.238 74 L C -0.096 176.770 176.870 -0.008 0.000 1.359 74 L CA 0.460 55.294 54.840 -0.009 0.000 1.214 74 L CB 0.054 42.098 42.059 -0.025 0.000 1.600 74 L HN 0.336 nan 8.230 nan 0.000 0.442 75 E N 0.762 120.965 120.200 0.005 0.000 2.283 75 E HA 0.443 4.793 4.350 0.000 0.000 0.278 75 E C -0.392 176.221 176.600 0.021 0.000 1.027 75 E CA -0.309 56.097 56.400 0.011 0.000 0.843 75 E CB 1.208 30.917 29.700 0.015 0.000 1.062 75 E HN 0.431 nan 8.360 nan 0.000 0.401 76 I N 4.830 125.418 120.570 0.030 0.000 2.421 76 I HA 0.053 4.223 4.170 0.000 0.000 0.291 76 I C 1.512 177.666 176.117 0.062 0.000 1.089 76 I CA 0.315 61.656 61.300 0.067 0.000 1.354 76 I CB 0.503 38.562 38.000 0.099 0.000 1.413 76 I HN 0.580 nan 8.210 nan 0.000 0.513 77 R N 3.600 124.137 120.500 0.061 0.000 2.189 77 R HA 0.211 4.551 4.340 0.000 0.000 0.203 77 R C 0.637 176.966 176.300 0.048 0.000 1.012 77 R CA 0.255 56.383 56.100 0.047 0.000 1.015 77 R CB 0.362 30.685 30.300 0.038 0.000 0.938 77 R HN 0.551 nan 8.270 nan 0.000 0.472 78 T N -0.903 113.689 114.554 0.062 0.000 2.718 78 T HA 0.513 4.863 4.350 0.000 0.000 0.306 78 T C -2.244 172.484 174.700 0.047 0.000 1.485 78 T CA -0.731 61.397 62.100 0.048 0.000 0.997 78 T CB 1.400 70.293 68.868 0.042 0.000 1.504 78 T HN 0.127 nan 8.240 nan 0.000 0.497 79 L N 0.618 121.839 121.223 -0.004 0.000 2.466 79 L HA 0.845 5.186 4.340 0.000 0.000 0.258 79 L C -0.382 176.429 176.870 -0.099 0.000 0.973 79 L CA -0.195 54.584 54.840 -0.101 0.000 0.826 79 L CB 1.939 43.945 42.059 -0.088 0.000 1.372 79 L HN 0.975 nan 8.230 nan 0.000 0.409 80 G N 0.998 109.699 108.800 -0.164 0.000 2.550 80 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 80 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 80 G C -1.903 172.922 174.900 -0.126 0.000 1.402 80 G CA -0.461 44.577 45.100 -0.102 0.000 0.784 80 G HN 0.505 nan 8.290 nan 0.000 0.482 81 S N -1.548 114.109 115.700 -0.072 0.000 2.593 81 S HA 0.885 5.355 4.470 0.000 0.000 0.297 81 S C 0.244 174.821 174.600 -0.039 0.000 1.112 81 S CA 0.019 58.187 58.200 -0.053 0.000 1.043 81 S CB 1.666 64.853 63.200 -0.023 0.000 1.054 81 S HN 1.324 nan 8.310 nan 0.000 0.516 82 G N -0.026 108.761 108.800 -0.022 0.000 2.694 82 G HA2 0.639 4.599 3.960 0.000 0.000 0.290 82 G HA3 0.639 4.599 3.960 0.000 0.000 0.290 82 G C -1.817 173.088 174.900 0.009 0.000 1.386 82 G CA -0.549 44.549 45.100 -0.004 0.000 0.872 82 G HN 0.616 nan 8.290 nan 0.000 0.475 83 V N 1.042 120.966 119.914 0.017 0.000 2.531 83 V HA 0.362 4.482 4.120 0.000 0.000 0.301 83 V C -0.006 176.103 176.094 0.025 0.000 1.034 83 V CA -0.592 61.719 62.300 0.019 0.000 0.865 83 V CB 1.625 33.460 31.823 0.019 0.000 0.995 83 V HN 0.657 nan 8.190 nan 0.000 0.424 84 I N 5.942 126.525 120.570 0.021 0.000 2.494 84 I HA 0.058 4.228 4.170 0.000 0.000 0.289 84 I C 1.302 177.435 176.117 0.027 0.000 1.106 84 I CA 0.036 61.348 61.300 0.020 0.000 1.369 84 I CB 0.856 38.861 38.000 0.008 0.000 1.410 84 I HN 0.627 nan 8.210 nan 0.000 0.523 85 M N 3.991 123.621 119.600 0.049 0.000 2.334 85 M HA 0.055 4.535 4.480 0.000 0.000 0.266 85 M C 0.225 176.556 176.300 0.052 0.000 1.082 85 M CA 1.020 56.352 55.300 0.053 0.000 1.141 85 M CB -1.157 31.483 32.600 0.066 0.000 1.380 85 M HN 0.679 nan 8.290 nan 0.000 0.440 86 D N -1.910 118.529 120.400 0.064 0.000 2.665 86 D HA 0.272 4.912 4.640 0.000 0.000 0.287 86 D C -0.648 175.671 176.300 0.032 0.000 1.266 86 D CA -0.706 53.328 54.000 0.056 0.000 0.830 86 D CB 0.960 41.810 40.800 0.084 0.000 1.356 86 D HN -0.205 nan 8.370 nan 0.000 0.437 87 Q N -0.179 119.633 119.800 0.020 0.000 2.407 87 Q HA 0.357 4.698 4.340 0.000 0.000 0.214 87 Q C 0.548 176.537 176.000 -0.018 0.000 1.043 87 Q CA -0.042 55.755 55.803 -0.009 0.000 0.983 87 Q CB 0.800 29.536 28.738 -0.003 0.000 1.211 87 Q HN 0.705 nan 8.270 nan 0.000 0.564 88 R N -1.102 119.363 120.500 -0.058 0.000 3.385 88 R HA -0.216 4.124 4.340 0.000 0.000 0.368 88 R C 0.872 177.029 176.300 -0.238 0.000 0.508 88 R CA 1.048 57.090 56.100 -0.098 0.000 1.497 88 R CB -1.842 28.464 30.300 0.010 0.000 1.814 88 R HN 1.048 nan 8.270 nan 0.000 0.356 89 G N 0.434 109.117 108.800 -0.195 0.000 2.132 89 G HA2 -0.328 3.632 3.960 0.000 0.000 0.228 89 G HA3 -0.328 3.632 3.960 0.000 0.000 0.228 89 G C -0.111 174.602 174.900 -0.312 0.000 1.000 89 G CA 0.471 45.404 45.100 -0.277 0.000 0.693 89 G HN 0.333 nan 8.290 nan 0.000 0.515 90 Y N -0.418 119.848 120.300 -0.057 0.000 2.359 90 Y HA 0.597 5.147 4.550 0.000 0.000 0.330 90 Y C 1.225 177.106 175.900 -0.032 0.000 1.143 90 Y CA -0.127 57.949 58.100 -0.039 0.000 1.318 90 Y CB 0.753 39.198 38.460 -0.026 0.000 1.234 90 Y HN 0.157 nan 8.280 nan 0.000 0.522 91 I N 4.705 125.357 120.570 0.136 0.000 2.533 91 I HA 0.335 4.505 4.170 0.000 0.000 0.290 91 I C -0.809 175.350 176.117 0.069 0.000 1.056 91 I CA -0.622 60.720 61.300 0.070 0.000 1.057 91 I CB 1.826 39.845 38.000 0.032 0.000 1.240 91 I HN 0.434 nan 8.210 nan 0.000 0.423 92 I N 5.326 125.926 120.570 0.050 0.000 2.385 92 I HA 0.428 4.598 4.170 0.000 0.000 0.294 92 I C 0.360 176.491 176.117 0.023 0.000 0.988 92 I CA 0.058 61.381 61.300 0.038 0.000 1.265 92 I CB 1.766 39.787 38.000 0.035 0.000 1.388 92 I HN 0.669 nan 8.210 nan 0.000 0.480 93 T N 2.071 116.632 114.554 0.011 0.000 2.604 93 T HA 0.424 4.774 4.350 0.000 0.000 0.267 93 T C -0.422 174.267 174.700 -0.019 0.000 0.923 93 T CA -1.079 61.013 62.100 -0.013 0.000 1.077 93 T CB 0.722 69.567 68.868 -0.039 0.000 1.392 93 T HN 0.298 nan 8.240 nan 0.000 0.531 94 N N 0.918 119.572 118.700 -0.078 0.000 2.473 94 N HA 0.264 5.004 4.740 0.000 0.000 0.291 94 N C 0.844 176.295 175.510 -0.099 0.000 1.083 94 N CA -0.529 52.467 53.050 -0.091 0.000 0.951 94 N CB 2.059 40.395 38.487 -0.253 0.000 1.164 94 N HN 0.691 nan 8.380 nan 0.000 0.480 95 K N 1.383 121.780 120.400 -0.005 0.000 2.113 95 K HA -0.216 4.104 4.320 0.000 0.000 0.208 95 K C 1.739 178.355 176.600 0.028 0.000 1.047 95 K CA 1.376 57.674 56.287 0.018 0.000 0.928 95 K CB -0.104 32.427 32.500 0.052 0.000 0.716 95 K HN 0.663 nan 8.250 nan 0.000 0.446 96 H N -0.799 118.290 119.070 0.031 0.000 2.457 96 H HA -0.049 4.507 4.556 0.000 0.000 0.294 96 H C 1.719 177.063 175.328 0.026 0.000 1.064 96 H CA 1.186 57.250 56.048 0.027 0.000 1.330 96 H CB -0.186 29.593 29.762 0.029 0.000 1.395 96 H HN 0.059 nan 8.280 nan 0.000 0.541 97 V N 2.077 121.768 119.914 -0.371 0.000 2.453 97 V HA -0.198 3.922 4.120 0.000 0.000 0.247 97 V C 2.660 178.721 176.094 -0.056 0.000 1.048 97 V CA 1.592 63.773 62.300 -0.197 0.000 1.049 97 V CB -0.447 31.228 31.823 -0.246 0.000 0.672 97 V HN 0.525 nan 8.190 nan 0.000 0.457 98 I N -1.910 118.635 120.570 -0.042 0.000 3.226 98 I HA 0.171 4.341 4.170 0.000 0.000 0.277 98 I C 0.737 176.866 176.117 0.020 0.000 1.243 98 I CA -0.346 60.954 61.300 -0.000 0.000 1.459 98 I CB -1.056 36.946 38.000 0.003 0.000 1.093 98 I HN 0.056 nan 8.210 nan 0.000 0.453 99 N N 3.269 121.987 118.700 0.029 0.000 2.292 99 N HA -0.112 4.628 4.740 0.000 0.000 0.258 99 N C 0.250 175.779 175.510 0.032 0.000 1.261 99 N CA 1.227 54.298 53.050 0.035 0.000 0.845 99 N CB -0.215 38.301 38.487 0.050 0.000 1.064 99 N HN 0.308 nan 8.380 nan 0.000 0.471 100 D N -1.924 118.493 120.400 0.027 0.000 3.059 100 D HA -0.212 4.428 4.640 0.000 0.000 0.220 100 D C -0.157 176.159 176.300 0.026 0.000 1.169 100 D CA 1.041 55.056 54.000 0.025 0.000 0.902 100 D CB -1.384 39.430 40.800 0.024 0.000 1.116 100 D HN 0.678 nan 8.370 nan 0.000 0.417 101 A N 0.552 123.389 122.820 0.029 0.000 2.531 101 A HA 0.105 4.425 4.320 0.000 0.000 0.236 101 A C 1.261 178.862 177.584 0.029 0.000 1.062 101 A CA 0.510 52.567 52.037 0.033 0.000 0.760 101 A CB 0.485 19.507 19.000 0.037 0.000 0.995 101 A HN 0.012 nan 8.150 nan 0.000 0.501 102 D N -0.233 120.184 120.400 0.028 0.000 2.216 102 D HA 0.022 4.662 4.640 0.000 0.000 0.208 102 D C 0.742 177.058 176.300 0.026 0.000 0.960 102 D CA 1.145 55.160 54.000 0.024 0.000 0.861 102 D CB 0.292 41.104 40.800 0.020 0.000 0.985 102 D HN 0.723 nan 8.370 nan 0.000 0.493 103 Q N 0.414 120.233 119.800 0.032 0.000 2.315 103 Q HA 0.370 4.710 4.340 0.000 0.000 0.273 103 Q C -1.823 174.208 176.000 0.051 0.000 1.053 103 Q CA -0.772 55.052 55.803 0.036 0.000 0.817 103 Q CB 2.349 31.105 28.738 0.029 0.000 1.326 103 Q HN -0.058 nan 8.270 nan 0.000 0.423 104 I N 5.107 125.711 120.570 0.057 0.000 2.312 104 I HA 0.407 4.577 4.170 0.000 0.000 0.290 104 I C -1.535 174.639 176.117 0.095 0.000 1.008 104 I CA -1.141 60.204 61.300 0.075 0.000 1.226 104 I CB 0.765 38.801 38.000 0.059 0.000 1.371 104 I HN 0.563 nan 8.210 nan 0.000 0.468 105 I N 8.303 128.954 120.570 0.135 0.000 2.493 105 I HA 0.458 4.628 4.170 0.000 0.000 0.298 105 I C -0.335 175.923 176.117 0.235 0.000 0.998 105 I CA -0.944 60.452 61.300 0.160 0.000 1.137 105 I CB 1.754 39.825 38.000 0.117 0.000 1.310 105 I HN 0.190 nan 8.210 nan 0.000 0.445 106 V N 4.662 124.710 119.914 0.223 0.000 2.487 106 V HA 0.776 4.896 4.120 0.000 0.000 0.298 106 V C -0.046 176.189 176.094 0.236 0.000 1.028 106 V CA -0.653 61.783 62.300 0.227 0.000 0.860 106 V CB 1.737 33.682 31.823 0.203 0.000 0.991 106 V HN 0.884 nan 8.190 nan 0.000 0.427 107 A N 6.200 129.158 122.820 0.230 0.000 2.318 107 A HA 0.850 5.170 4.320 0.000 0.000 0.317 107 A C -0.699 176.969 177.584 0.139 0.000 1.159 107 A CA -0.548 51.598 52.037 0.181 0.000 0.799 107 A CB 0.848 20.011 19.000 0.271 0.000 1.194 107 A HN 0.765 nan 8.150 nan 0.000 0.479 108 L N 1.905 123.200 121.223 0.120 0.000 2.421 108 L HA 0.266 4.607 4.340 0.000 0.000 0.263 108 L C 1.934 178.846 176.870 0.069 0.000 1.122 108 L CA -0.390 54.512 54.840 0.104 0.000 0.804 108 L CB 0.992 43.127 42.059 0.127 0.000 1.150 108 L HN 1.072 nan 8.230 nan 0.000 0.457 109 Q N 1.221 121.055 119.800 0.057 0.000 2.226 109 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 109 Q C 0.895 176.917 176.000 0.036 0.000 0.975 109 Q CA 1.950 57.778 55.803 0.042 0.000 0.866 109 Q CB 0.096 28.855 28.738 0.034 0.000 0.915 109 Q HN 0.843 nan 8.270 nan 0.000 0.440 110 D N -1.584 118.840 120.400 0.040 0.000 2.352 110 D HA 0.055 4.695 4.640 0.000 0.000 0.232 110 D C 1.128 177.437 176.300 0.015 0.000 1.055 110 D CA 0.926 54.944 54.000 0.029 0.000 0.891 110 D CB -0.008 40.814 40.800 0.037 0.000 0.897 110 D HN 0.453 nan 8.370 nan 0.000 0.529 111 G N 0.030 108.837 108.800 0.011 0.000 2.241 111 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 111 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 111 G C 0.386 175.254 174.900 -0.053 0.000 0.998 111 G CA -0.101 44.992 45.100 -0.013 0.000 0.621 111 G HN 0.469 nan 8.290 nan 0.000 0.519 112 R N 0.361 120.823 120.500 -0.062 0.000 2.491 112 R HA 0.476 4.816 4.340 0.000 0.000 0.283 112 R C 0.182 176.308 176.300 -0.289 0.000 1.072 112 R CA 0.470 56.443 56.100 -0.212 0.000 1.048 112 R CB 1.774 31.952 30.300 -0.203 0.000 0.983 112 R HN 0.600 nan 8.270 nan 0.000 0.450 113 V N 3.898 123.551 119.914 -0.435 0.000 2.555 113 V HA 0.643 4.763 4.120 0.000 0.000 0.302 113 V C -1.273 174.465 176.094 -0.593 0.000 1.038 113 V CA -0.639 61.457 62.300 -0.340 0.000 0.887 113 V CB 1.142 32.884 31.823 -0.136 0.000 0.991 113 V HN 0.583 nan 8.190 nan 0.000 0.434 114 F N 2.947 122.910 119.950 0.021 0.000 2.563 114 F HA 0.592 5.119 4.527 0.000 0.000 0.316 114 F C 0.130 175.940 175.800 0.017 0.000 1.076 114 F CA -0.644 57.362 58.000 0.011 0.000 0.921 114 F CB 1.961 40.963 39.000 0.004 0.000 1.209 114 F HN 0.648 nan 8.300 nan 0.000 0.462 115 E N 1.520 121.836 120.200 0.193 0.000 2.283 115 E HA 0.658 5.008 4.350 0.000 0.000 0.278 115 E C -1.133 175.537 176.600 0.117 0.000 1.027 115 E CA -0.554 55.920 56.400 0.123 0.000 0.843 115 E CB 1.162 30.907 29.700 0.077 0.000 1.062 115 E HN 0.719 nan 8.360 nan 0.000 0.401 116 A N 4.196 127.067 122.820 0.085 0.000 2.324 116 A HA 0.467 4.787 4.320 0.000 0.000 0.330 116 A C -1.173 176.431 177.584 0.032 0.000 1.165 116 A CA -0.778 51.289 52.037 0.049 0.000 0.813 116 A CB 0.978 20.010 19.000 0.052 0.000 1.197 116 A HN 0.609 nan 8.150 nan 0.000 0.484 117 L N 2.535 123.766 121.223 0.012 0.000 2.276 117 L HA 0.544 4.884 4.340 0.000 0.000 0.286 117 L C -0.462 176.425 176.870 0.028 0.000 1.061 117 L CA -0.503 54.346 54.840 0.016 0.000 0.807 117 L CB 1.042 43.101 42.059 -0.001 0.000 1.177 117 L HN 0.640 nan 8.230 nan 0.000 0.429 118 L N 6.160 127.403 121.223 0.034 0.000 2.361 118 L HA 0.243 4.583 4.340 0.000 0.000 0.278 118 L C 0.518 177.417 176.870 0.048 0.000 1.113 118 L CA 0.416 55.280 54.840 0.039 0.000 0.849 118 L CB 1.201 43.279 42.059 0.032 0.000 1.155 118 L HN 0.647 nan 8.230 nan 0.000 0.452 119 V N 4.651 124.606 119.914 0.068 0.000 2.535 119 V HA 0.457 4.577 4.120 0.000 0.000 0.246 119 V C 1.185 177.307 176.094 0.047 0.000 1.045 119 V CA 1.050 63.398 62.300 0.080 0.000 1.058 119 V CB -0.739 31.168 31.823 0.140 0.000 0.689 119 V HN 1.046 nan 8.190 nan 0.000 0.461 120 G N -0.743 108.079 108.800 0.036 0.000 2.320 120 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 120 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 120 G C -0.982 173.927 174.900 0.016 0.000 1.344 120 G CA 0.192 45.305 45.100 0.021 0.000 0.851 120 G HN 0.653 nan 8.290 nan 0.000 0.567 121 S N -1.376 114.330 115.700 0.010 0.000 2.672 121 S HA 0.811 5.281 4.470 0.000 0.000 0.271 121 S C -2.013 172.588 174.600 0.003 0.000 1.171 121 S CA -0.311 57.895 58.200 0.009 0.000 0.817 121 S CB 2.406 65.616 63.200 0.016 0.000 1.150 121 S HN 1.211 nan 8.310 nan 0.000 0.478 122 D N -0.813 119.590 120.400 0.005 0.000 2.764 122 D HA 0.553 5.193 4.640 0.000 0.000 0.227 122 D C 0.516 176.820 176.300 0.007 0.000 1.347 122 D CA -0.366 53.632 54.000 -0.004 0.000 0.953 122 D CB 1.845 42.636 40.800 -0.015 0.000 1.476 122 D HN 0.313 nan 8.370 nan 0.000 0.585 123 S N 2.306 118.007 115.700 0.001 0.000 2.370 123 S HA -0.140 4.330 4.470 0.000 0.000 0.226 123 S C 1.831 176.430 174.600 -0.002 0.000 1.033 123 S CA 0.856 59.056 58.200 0.001 0.000 1.011 123 S CB -0.111 63.081 63.200 -0.014 0.000 0.852 123 S HN 0.597 nan 8.310 nan 0.000 0.457 124 L N 1.053 122.266 121.223 -0.017 0.000 2.217 124 L HA -0.048 4.292 4.340 0.000 0.000 0.211 124 L C 2.477 179.372 176.870 0.041 0.000 1.107 124 L CA 1.396 56.224 54.840 -0.018 0.000 0.783 124 L CB -0.652 41.374 42.059 -0.054 0.000 0.919 124 L HN 0.468 nan 8.230 nan 0.000 0.442 125 T N -6.033 108.541 114.554 0.033 0.000 3.069 125 T HA 0.035 4.385 4.350 0.000 0.000 0.252 125 T C 0.758 175.542 174.700 0.140 0.000 1.053 125 T CA 0.080 62.220 62.100 0.066 0.000 0.964 125 T CB 0.095 68.939 68.868 -0.040 0.000 1.005 125 T HN 0.157 nan 8.240 nan 0.000 0.532 126 D N 0.693 121.159 120.400 0.110 0.000 2.737 126 D HA -0.140 4.500 4.640 0.000 0.000 0.233 126 D C -0.573 175.792 176.300 0.108 0.000 1.155 126 D CA 0.447 54.526 54.000 0.131 0.000 0.667 126 D CB -1.760 39.164 40.800 0.207 0.000 1.060 126 D HN 0.595 nan 8.370 nan 0.000 0.427 127 L N -0.745 120.517 121.223 0.064 0.000 2.334 127 L HA 0.841 5.181 4.340 0.000 0.000 0.272 127 L C 0.565 177.449 176.870 0.023 0.000 1.020 127 L CA -0.679 54.185 54.840 0.040 0.000 0.812 127 L CB 1.864 43.938 42.059 0.026 0.000 1.264 127 L HN 0.111 nan 8.230 nan 0.000 0.439 128 A N 1.795 124.626 122.820 0.017 0.000 2.498 128 A HA 0.804 5.124 4.320 0.000 0.000 0.298 128 A C -1.179 176.419 177.584 0.024 0.000 1.075 128 A CA -0.490 51.557 52.037 0.017 0.000 0.714 128 A CB 1.962 20.970 19.000 0.013 0.000 1.299 128 A HN 0.343 nan 8.150 nan 0.000 0.407 129 V N 2.098 122.032 119.914 0.034 0.000 2.547 129 V HA 0.587 4.707 4.120 0.000 0.000 0.299 129 V C -0.272 175.874 176.094 0.088 0.000 1.040 129 V CA -0.309 62.029 62.300 0.063 0.000 0.913 129 V CB 1.330 33.188 31.823 0.058 0.000 0.992 129 V HN 0.759 nan 8.190 nan 0.000 0.449 130 L N 4.730 126.016 121.223 0.104 0.000 2.323 130 L HA 0.742 5.082 4.340 0.000 0.000 0.265 130 L C -0.688 176.228 176.870 0.077 0.000 1.012 130 L CA -0.769 54.117 54.840 0.076 0.000 0.820 130 L CB 2.166 44.249 42.059 0.040 0.000 1.334 130 L HN 0.610 nan 8.230 nan 0.000 0.427 131 I N 0.673 121.231 120.570 -0.021 0.000 2.689 131 I HA 0.661 4.831 4.170 0.000 0.000 0.299 131 I C -1.497 174.504 176.117 -0.194 0.000 1.059 131 I CA -0.313 60.862 61.300 -0.208 0.000 1.055 131 I CB 2.191 39.945 38.000 -0.410 0.000 1.243 131 I HN 0.481 nan 8.210 nan 0.000 0.425 132 I N 5.949 126.348 120.570 -0.284 0.000 2.647 132 I HA 0.486 4.656 4.170 0.000 0.000 0.295 132 I C -1.074 174.820 176.117 -0.372 0.000 1.078 132 I CA -0.529 60.582 61.300 -0.314 0.000 1.048 132 I CB 1.874 39.619 38.000 -0.426 0.000 1.239 132 I HN 0.389 nan 8.210 nan 0.000 0.421 133 K N 5.177 125.398 120.400 -0.298 0.000 2.334 133 K HA 0.785 5.105 4.320 0.000 0.000 0.265 133 K C -0.902 175.557 176.600 -0.235 0.000 1.039 133 K CA -0.344 55.819 56.287 -0.206 0.000 0.920 133 K CB 1.305 33.761 32.500 -0.073 0.000 1.160 133 K HN 0.592 nan 8.250 nan 0.000 0.451 134 A N 1.404 124.064 122.820 -0.268 0.000 2.350 134 A HA 0.571 4.891 4.320 0.000 0.000 0.318 134 A C -0.414 177.169 177.584 -0.001 0.000 1.132 134 A CA -0.753 51.178 52.037 -0.177 0.000 0.811 134 A CB 0.505 19.249 19.000 -0.427 0.000 1.313 134 A HN 0.596 nan 8.150 nan 0.000 0.454 135 T N 0.266 114.899 114.554 0.132 0.000 2.825 135 T HA 0.427 4.777 4.350 0.000 0.000 0.270 135 T C 0.947 175.690 174.700 0.070 0.000 0.919 135 T CA 0.346 62.513 62.100 0.111 0.000 1.159 135 T CB -0.849 68.116 68.868 0.161 0.000 0.889 135 T HN 2.210 nan 8.240 nan 0.000 0.565 136 G N 2.314 111.135 108.800 0.035 0.000 2.144 136 G HA2 0.298 4.258 3.960 0.000 0.000 0.251 136 G HA3 0.298 4.258 3.960 0.000 0.000 0.251 136 G C 0.624 175.542 174.900 0.030 0.000 0.780 136 G CA 0.063 45.178 45.100 0.025 0.000 1.183 136 G HN 2.224 nan 8.290 nan 0.000 0.345 137 G N -0.405 108.405 108.800 0.016 0.000 3.438 137 G HA2 0.266 4.226 3.960 0.000 0.000 0.684 137 G HA3 0.266 4.226 3.960 0.000 0.000 0.684 137 G C -0.523 174.388 174.900 0.018 0.000 1.192 137 G CA -0.386 44.722 45.100 0.014 0.000 1.013 137 G HN 1.189 nan 8.290 nan 0.000 0.530 138 L N 3.989 125.211 121.223 -0.001 0.000 2.334 138 L HA 0.698 5.039 4.340 0.000 0.000 0.273 138 L C -1.633 175.243 176.870 0.010 0.000 1.013 138 L CA -2.310 52.531 54.840 0.002 0.000 0.816 138 L CB 2.577 44.610 42.059 -0.042 0.000 1.278 138 L HN 0.438 nan 8.230 nan 0.000 0.431 139 P HA 0.156 nan 4.420 nan 0.000 0.276 139 P C -0.895 176.412 177.300 0.011 0.000 1.235 139 P CA -0.193 62.918 63.100 0.018 0.000 0.772 139 P CB 1.066 32.782 31.700 0.026 0.000 0.871 140 T N 0.375 114.932 114.554 0.006 0.000 2.908 140 T HA 0.433 4.783 4.350 0.000 0.000 0.290 140 T C 0.222 174.921 174.700 -0.001 0.000 1.034 140 T CA -1.060 61.043 62.100 0.005 0.000 1.010 140 T CB 0.996 69.868 68.868 0.006 0.000 1.068 140 T HN 0.182 nan 8.240 nan 0.000 0.481 141 I N 3.011 123.579 120.570 -0.002 0.000 2.741 141 I HA 0.241 4.411 4.170 0.000 0.000 0.288 141 I C -2.216 173.882 176.117 -0.031 0.000 1.192 141 I CA -1.708 59.582 61.300 -0.017 0.000 1.426 141 I CB 0.139 38.128 38.000 -0.017 0.000 1.367 141 I HN 0.510 nan 8.210 nan 0.000 0.563 142 P HA 0.260 nan 4.420 nan 0.000 0.271 142 P C -0.862 176.384 177.300 -0.091 0.000 1.216 142 P CA 0.050 63.117 63.100 -0.054 0.000 0.771 142 P CB 0.455 32.121 31.700 -0.056 0.000 0.864 143 I N 1.915 122.436 120.570 -0.081 0.000 2.569 143 I HA 0.528 4.698 4.170 0.000 0.000 0.290 143 I C -1.480 174.585 176.117 -0.087 0.000 1.088 143 I CA -0.841 60.385 61.300 -0.123 0.000 1.047 143 I CB 2.094 40.032 38.000 -0.103 0.000 1.237 143 I HN 0.081 nan 8.210 nan 0.000 0.421 144 N N 5.559 124.171 118.700 -0.145 0.000 2.569 144 N HA 0.490 5.230 4.740 0.000 0.000 0.254 144 N C 0.183 175.722 175.510 0.049 0.000 1.004 144 N CA -0.128 52.888 53.050 -0.056 0.000 0.904 144 N CB 1.981 40.421 38.487 -0.079 0.000 1.165 144 N HN 0.785 nan 8.380 nan 0.000 0.513 145 A N 3.755 126.651 122.820 0.127 0.000 2.119 145 A HA 0.053 4.373 4.320 0.000 0.000 0.216 145 A C 1.805 179.488 177.584 0.165 0.000 1.152 145 A CA 0.696 52.870 52.037 0.228 0.000 0.708 145 A CB 0.027 19.114 19.000 0.146 0.000 0.805 145 A HN 0.639 nan 8.150 nan 0.000 0.460 146 R N -0.721 119.840 120.500 0.102 0.000 2.276 146 R HA 0.069 4.409 4.340 0.000 0.000 0.196 146 R C 0.693 177.035 176.300 0.070 0.000 0.961 146 R CA -0.022 56.120 56.100 0.069 0.000 1.024 146 R CB -0.091 30.233 30.300 0.040 0.000 0.940 146 R HN 0.389 nan 8.270 nan 0.000 0.480 147 R N 1.293 121.846 120.500 0.088 0.000 2.442 147 R HA 0.077 4.417 4.340 0.000 0.000 0.291 147 R C -0.773 175.571 176.300 0.073 0.000 1.069 147 R CA 0.101 56.231 56.100 0.051 0.000 1.022 147 R CB 0.749 31.049 30.300 0.001 0.000 0.976 147 R HN -0.211 nan 8.270 nan 0.000 0.443 148 V N 8.297 128.182 119.914 -0.048 0.000 2.333 148 V HA 0.304 4.424 4.120 0.000 0.000 0.274 148 V C -2.018 173.860 176.094 -0.359 0.000 1.028 148 V CA -2.011 60.205 62.300 -0.141 0.000 0.851 148 V CB 1.195 32.938 31.823 -0.134 0.000 1.000 148 V HN 0.857 nan 8.190 nan 0.000 0.456 149 P HA 0.208 nan 4.420 nan 0.000 0.267 149 P C -0.613 176.558 177.300 -0.215 0.000 1.209 149 P CA 0.228 63.243 63.100 -0.142 0.000 0.763 149 P CB 0.129 31.846 31.700 0.028 0.000 0.816 150 H N 1.358 120.448 119.070 0.033 0.000 2.472 150 H HA 0.384 4.940 4.556 0.000 0.000 0.338 150 H C 0.482 175.817 175.328 0.012 0.000 1.133 150 H CA -1.122 54.938 56.048 0.021 0.000 1.216 150 H CB 0.969 30.740 29.762 0.016 0.000 1.497 150 H HN 0.323 nan 8.280 nan 0.000 0.500 151 I N 2.326 122.981 120.570 0.141 0.000 2.752 151 I HA -0.105 4.065 4.170 0.000 0.000 0.289 151 I C 1.290 177.442 176.117 0.058 0.000 1.197 151 I CA 1.461 62.803 61.300 0.070 0.000 1.432 151 I CB 0.328 38.358 38.000 0.051 0.000 1.359 151 I HN 1.114 nan 8.210 nan 0.000 0.571 152 G N 3.943 112.761 108.800 0.029 0.000 2.195 152 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 152 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 152 G C 0.043 174.955 174.900 0.019 0.000 0.984 152 G CA -0.340 44.772 45.100 0.019 0.000 0.633 152 G HN 0.586 nan 8.290 nan 0.000 0.525 153 D N 0.684 121.103 120.400 0.031 0.000 2.414 153 D HA 0.422 5.062 4.640 0.000 0.000 0.242 153 D C 1.028 177.306 176.300 -0.036 0.000 1.129 153 D CA -0.081 53.928 54.000 0.014 0.000 0.885 153 D CB 1.499 42.308 40.800 0.014 0.000 1.198 153 D HN 0.199 nan 8.370 nan 0.000 0.437 154 V N 2.570 122.444 119.914 -0.067 0.000 2.655 154 V HA 0.212 4.332 4.120 0.000 0.000 0.300 154 V C 0.520 176.504 176.094 -0.183 0.000 1.044 154 V CA -0.155 62.046 62.300 -0.166 0.000 1.095 154 V CB 0.893 32.543 31.823 -0.290 0.000 0.952 154 V HN 0.368 nan 8.190 nan 0.000 0.485 155 V N 3.830 123.629 119.914 -0.192 0.000 2.876 155 V HA 0.700 4.820 4.120 0.000 0.000 0.312 155 V C -0.787 175.198 176.094 -0.181 0.000 1.085 155 V CA -0.962 61.243 62.300 -0.159 0.000 0.945 155 V CB 1.997 33.763 31.823 -0.095 0.000 1.017 155 V HN 0.613 nan 8.190 nan 0.000 0.428 156 L N 3.228 124.364 121.223 -0.145 0.000 2.329 156 L HA 0.872 5.212 4.340 0.000 0.000 0.279 156 L C 0.364 177.195 176.870 -0.065 0.000 1.014 156 L CA -0.834 53.941 54.840 -0.107 0.000 0.814 156 L CB 1.890 43.898 42.059 -0.084 0.000 1.257 156 L HN 0.926 nan 8.230 nan 0.000 0.424 157 A N 5.240 128.029 122.820 -0.052 0.000 2.280 157 A HA 0.655 4.975 4.320 0.000 0.000 0.320 157 A C -0.346 177.224 177.584 -0.024 0.000 1.366 157 A CA -0.361 51.656 52.037 -0.032 0.000 0.938 157 A CB -0.098 18.883 19.000 -0.032 0.000 1.157 157 A HN 0.668 nan 8.150 nan 0.000 0.536 158 I N 3.308 123.868 120.570 -0.016 0.000 2.304 158 I HA 0.492 4.662 4.170 0.000 0.000 0.291 158 I C 0.981 177.094 176.117 -0.007 0.000 1.018 158 I CA -0.034 61.260 61.300 -0.011 0.000 1.260 158 I CB 1.558 39.553 38.000 -0.008 0.000 1.390 158 I HN 0.686 nan 8.210 nan 0.000 0.475 159 G N 4.830 113.625 108.800 -0.009 0.000 3.217 159 G HA2 0.418 4.378 3.960 0.000 0.000 0.213 159 G HA3 0.418 4.378 3.960 0.000 0.000 0.213 159 G C -0.171 174.724 174.900 -0.008 0.000 1.294 159 G CA -0.464 44.631 45.100 -0.008 0.000 0.987 159 G HN 0.596 nan 8.290 nan 0.000 0.584 160 N N 0.165 118.857 118.700 -0.013 0.000 2.683 160 N HA 0.249 4.989 4.740 0.000 0.000 0.220 160 N C -2.350 173.159 175.510 -0.002 0.000 1.163 160 N CA -0.461 52.583 53.050 -0.009 0.000 1.149 160 N CB -0.613 37.865 38.487 -0.014 0.000 1.495 160 N HN 0.152 nan 8.380 nan 0.000 0.550 161 P HA -0.270 nan 4.420 nan 0.000 0.280 161 P C 0.161 177.501 177.300 0.067 0.000 1.303 161 P CA 2.059 65.187 63.100 0.046 0.000 0.901 161 P CB -0.366 31.381 31.700 0.080 0.000 0.728 162 Y N -1.342 119.034 120.300 0.127 0.000 2.624 162 Y HA -0.311 4.239 4.550 0.000 0.000 0.297 162 Y C 1.782 177.730 175.900 0.080 0.000 1.232 162 Y CA 0.460 58.642 58.100 0.136 0.000 1.032 162 Y CB -2.234 36.295 38.460 0.115 0.000 3.340 162 Y HN 0.575 nan 8.280 nan 0.000 0.327 163 N N 0.359 119.099 118.700 0.067 0.000 2.212 163 N HA -0.231 4.509 4.740 0.000 0.000 0.181 163 N C 0.427 175.964 175.510 0.044 0.000 0.861 163 N CA 2.487 55.566 53.050 0.049 0.000 0.898 163 N CB -0.074 38.434 38.487 0.036 0.000 1.038 163 N HN 1.177 nan 8.380 nan 0.000 0.875 164 L N -1.114 120.132 121.223 0.038 0.000 2.472 164 L HA 0.463 4.803 4.340 0.000 0.000 0.260 164 L C 0.705 177.597 176.870 0.036 0.000 0.963 164 L CA 0.279 55.144 54.840 0.041 0.000 0.829 164 L CB 2.043 44.125 42.059 0.038 0.000 1.348 164 L HN 0.525 nan 8.230 nan 0.000 0.408 165 G N 2.303 111.128 108.800 0.042 0.000 2.622 165 G HA2 -0.271 3.689 3.960 0.000 0.000 0.307 165 G HA3 -0.271 3.689 3.960 0.000 0.000 0.307 165 G C -0.195 174.717 174.900 0.021 0.000 1.226 165 G CA 0.133 45.253 45.100 0.033 0.000 0.997 165 G HN 0.625 nan 8.290 nan 0.000 0.551 166 Q N 1.658 121.467 119.800 0.014 0.000 2.314 166 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 166 Q C 0.313 176.311 176.000 -0.003 0.000 0.975 166 Q CA 0.533 56.339 55.803 0.006 0.000 0.933 166 Q CB 1.133 29.875 28.738 0.007 0.000 1.195 166 Q HN 0.731 nan 8.270 nan 0.000 0.426 167 T N 2.261 116.807 114.554 -0.014 0.000 2.727 167 T HA 0.383 4.733 4.350 0.000 0.000 0.298 167 T C -0.165 174.522 174.700 -0.020 0.000 0.942 167 T CA -0.665 61.420 62.100 -0.025 0.000 0.997 167 T CB 0.178 69.014 68.868 -0.054 0.000 0.917 167 T HN 0.530 nan 8.240 nan 0.000 0.487 168 I N 5.922 126.484 120.570 -0.013 0.000 2.377 168 I HA 0.515 4.685 4.170 0.000 0.000 0.293 168 I C 0.003 176.110 176.117 -0.017 0.000 0.987 168 I CA -0.295 60.997 61.300 -0.013 0.000 1.185 168 I CB 1.590 39.588 38.000 -0.004 0.000 1.341 168 I HN 0.964 nan 8.210 nan 0.000 0.455 169 T N 4.316 118.853 114.554 -0.028 0.000 2.930 169 T HA 0.473 4.824 4.350 0.000 0.000 0.290 169 T C -0.692 173.976 174.700 -0.054 0.000 1.052 169 T CA -0.732 61.347 62.100 -0.036 0.000 1.017 169 T CB 2.353 71.195 68.868 -0.043 0.000 1.137 169 T HN 0.642 nan 8.240 nan 0.000 0.511 170 Q N 0.193 119.957 119.800 -0.061 0.000 2.372 170 Q HA 0.652 4.993 4.340 0.000 0.000 0.273 170 Q C -0.803 175.139 176.000 -0.098 0.000 1.078 170 Q CA -0.629 55.111 55.803 -0.105 0.000 0.806 170 Q CB 1.918 30.597 28.738 -0.098 0.000 1.332 170 Q HN 1.196 nan 8.270 nan 0.000 0.435 171 G N 2.043 110.768 108.800 -0.125 0.000 2.588 171 G HA2 0.550 4.511 3.960 0.000 0.000 0.281 171 G HA3 0.550 4.511 3.960 0.000 0.000 0.281 171 G C -1.288 173.545 174.900 -0.112 0.000 1.223 171 G CA -0.297 44.743 45.100 -0.101 0.000 0.871 171 G HN 0.735 nan 8.290 nan 0.000 0.492 172 I N -1.856 118.662 120.570 -0.086 0.000 2.892 172 I HA 0.679 4.849 4.170 0.000 0.000 0.306 172 I C -0.441 175.640 176.117 -0.061 0.000 1.078 172 I CA -1.455 59.803 61.300 -0.071 0.000 1.032 172 I CB 2.247 40.218 38.000 -0.048 0.000 1.229 172 I HN 0.414 nan 8.210 nan 0.000 0.435 173 I N 3.073 123.619 120.570 -0.040 0.000 2.587 173 I HA 0.032 4.202 4.170 0.000 0.000 0.284 173 I C 0.883 176.986 176.117 -0.023 0.000 1.134 173 I CA 0.418 61.703 61.300 -0.024 0.000 1.410 173 I CB 0.960 38.962 38.000 0.003 0.000 1.392 173 I HN 0.725 nan 8.210 nan 0.000 0.545 174 S N 4.727 120.403 115.700 -0.040 0.000 2.421 174 S HA 0.267 4.737 4.470 0.000 0.000 0.224 174 S C 0.589 175.180 174.600 -0.015 0.000 1.035 174 S CA 0.293 58.469 58.200 -0.040 0.000 0.953 174 S CB 0.350 63.504 63.200 -0.077 0.000 0.810 174 S HN 0.802 nan 8.310 nan 0.000 0.497 175 A N 0.845 123.664 122.820 -0.002 0.000 2.513 175 A HA 0.593 4.913 4.320 0.000 0.000 0.296 175 A C -0.352 177.257 177.584 0.042 0.000 1.052 175 A CA -0.565 51.487 52.037 0.025 0.000 0.714 175 A CB 0.798 19.819 19.000 0.034 0.000 1.279 175 A HN 0.011 nan 8.150 nan 0.000 0.397 176 T N 1.432 116.014 114.554 0.048 0.000 2.926 176 T HA 0.462 4.812 4.350 0.000 0.000 0.307 176 T C 0.927 175.663 174.700 0.059 0.000 1.059 176 T CA 1.211 63.341 62.100 0.051 0.000 1.122 176 T CB 0.688 69.585 68.868 0.048 0.000 0.972 176 T HN 1.132 nan 8.240 nan 0.000 0.545 177 G N 1.929 110.761 108.800 0.054 0.000 2.461 177 G HA2 0.548 4.508 3.960 0.000 0.000 0.329 177 G HA3 0.548 4.508 3.960 0.000 0.000 0.329 177 G C -0.367 174.540 174.900 0.011 0.000 1.170 177 G CA -0.779 44.354 45.100 0.056 0.000 0.935 177 G HN 0.627 nan 8.290 nan 0.000 0.492 178 R N -0.664 119.839 120.500 0.005 0.000 2.577 178 R HA 0.278 4.618 4.340 0.000 0.000 0.269 178 R C -0.123 176.133 176.300 -0.073 0.000 1.084 178 R CA -0.585 55.498 56.100 -0.028 0.000 1.163 178 R CB 1.130 31.422 30.300 -0.014 0.000 1.100 178 R HN 0.312 nan 8.270 nan 0.000 0.547 179 I N 0.884 121.403 120.570 -0.084 0.000 3.889 179 I HA 0.142 4.312 4.170 0.000 0.000 0.332 179 I C 0.692 176.749 176.117 -0.099 0.000 1.493 179 I CA 0.267 61.500 61.300 -0.112 0.000 1.158 179 I CB 0.460 38.382 38.000 -0.129 0.000 1.117 179 I HN 0.641 nan 8.210 nan 0.000 0.411 180 G N -0.311 108.438 108.800 -0.084 0.000 2.537 180 G HA2 0.443 4.403 3.960 0.000 0.000 0.273 180 G HA3 0.443 4.403 3.960 0.000 0.000 0.273 180 G C 0.421 175.267 174.900 -0.090 0.000 1.189 180 G CA -0.334 44.724 45.100 -0.071 0.000 0.881 180 G HN 0.222 nan 8.290 nan 0.000 0.535 181 L N -0.216 120.960 121.223 -0.078 0.000 2.858 181 L HA 0.145 4.485 4.340 0.000 0.000 0.251 181 L C 0.744 177.548 176.870 -0.110 0.000 1.149 181 L CA -0.349 54.435 54.840 -0.093 0.000 0.955 181 L CB -0.134 41.879 42.059 -0.078 0.000 1.289 181 L HN 0.697 nan 8.230 nan 0.000 0.542 182 N N 0.923 119.571 118.700 -0.087 0.000 2.365 182 N HA -0.035 4.705 4.740 0.000 0.000 0.265 182 N C -2.003 173.414 175.510 -0.155 0.000 1.288 182 N CA -0.747 52.243 53.050 -0.101 0.000 0.869 182 N CB 0.325 38.788 38.487 -0.041 0.000 1.071 182 N HN -0.061 nan 8.380 nan 0.000 0.480 183 P HA -0.034 nan 4.420 nan 0.000 0.241 183 P C 0.464 177.675 177.300 -0.147 0.000 1.191 183 P CA 0.658 63.591 63.100 -0.280 0.000 0.771 183 P CB 0.220 31.594 31.700 -0.544 0.000 0.929 184 T N -4.080 110.424 114.554 -0.083 0.000 3.044 184 T HA 0.233 4.583 4.350 0.000 0.000 0.250 184 T C 1.275 175.977 174.700 0.003 0.000 1.081 184 T CA -0.058 62.030 62.100 -0.020 0.000 1.040 184 T CB -0.578 68.302 68.868 0.021 0.000 0.962 184 T HN 0.061 nan 8.240 nan 0.000 0.506 185 G N 1.116 109.918 108.800 0.004 0.000 2.474 185 G HA2 0.238 4.198 3.960 0.000 0.000 0.233 185 G HA3 0.238 4.198 3.960 0.000 0.000 0.233 185 G C 0.528 175.473 174.900 0.074 0.000 1.278 185 G CA -0.521 44.599 45.100 0.034 0.000 0.861 185 G HN 0.090 nan 8.290 nan 0.000 0.567 186 R N 0.131 120.688 120.500 0.095 0.000 2.508 186 R HA 0.123 4.463 4.340 0.000 0.000 0.300 186 R C 1.062 177.484 176.300 0.204 0.000 0.970 186 R CA 0.189 56.373 56.100 0.139 0.000 1.102 186 R CB 0.666 31.019 30.300 0.089 0.000 1.246 186 R HN 0.721 nan 8.270 nan 0.000 0.539 187 Q N -0.830 119.075 119.800 0.174 0.000 2.155 187 Q HA 0.282 4.622 4.340 0.000 0.000 0.220 187 Q C 0.144 176.237 176.000 0.154 0.000 0.819 187 Q CA -0.140 55.769 55.803 0.176 0.000 1.032 187 Q CB 0.717 29.521 28.738 0.111 0.000 1.151 187 Q HN -0.001 nan 8.270 nan 0.000 0.487 188 N N 0.574 119.356 118.700 0.137 0.000 2.416 188 N HA 0.094 4.834 4.740 0.000 0.000 0.215 188 N C -1.099 174.258 175.510 -0.254 0.000 1.208 188 N CA 0.488 53.502 53.050 -0.060 0.000 0.834 188 N CB 0.227 38.606 38.487 -0.179 0.000 1.072 188 N HN 0.136 nan 8.380 nan 0.000 0.472 189 F N 0.649 120.673 119.950 0.124 0.000 2.540 189 F HA 0.277 4.804 4.527 0.000 0.000 0.317 189 F C 0.201 176.096 175.800 0.159 0.000 1.104 189 F CA -1.293 56.816 58.000 0.183 0.000 0.913 189 F CB 1.313 40.491 39.000 0.297 0.000 1.170 189 F HN -0.151 nan 8.300 nan 0.000 0.450 190 L N 3.208 124.577 121.223 0.244 0.000 2.439 190 L HA 0.349 4.689 4.340 0.000 0.000 0.269 190 L C -0.684 176.283 176.870 0.162 0.000 1.179 190 L CA -0.103 54.835 54.840 0.163 0.000 0.828 190 L CB 0.588 42.715 42.059 0.113 0.000 1.106 190 L HN 0.708 nan 8.230 nan 0.000 0.467 191 Q N 2.815 122.636 119.800 0.034 0.000 2.342 191 Q HA 0.712 5.052 4.340 0.000 0.000 0.267 191 Q C -0.811 175.097 176.000 -0.153 0.000 1.038 191 Q CA -0.670 55.035 55.803 -0.165 0.000 0.832 191 Q CB 2.068 30.695 28.738 -0.184 0.000 1.323 191 Q HN 0.861 nan 8.270 nan 0.000 0.448 192 T N -2.686 111.735 114.554 -0.222 0.000 2.883 192 T HA 0.254 4.605 4.350 0.000 0.000 0.301 192 T C -0.177 174.413 174.700 -0.184 0.000 1.158 192 T CA -0.881 61.126 62.100 -0.155 0.000 1.007 192 T CB 1.223 70.024 68.868 -0.111 0.000 1.186 192 T HN 0.651 nan 8.240 nan 0.000 0.499 193 D N -0.067 120.253 120.400 -0.133 0.000 2.342 193 D HA 0.239 4.879 4.640 0.000 0.000 0.221 193 D C 0.772 177.011 176.300 -0.101 0.000 1.101 193 D CA -0.439 53.488 54.000 -0.121 0.000 0.837 193 D CB -0.391 40.351 40.800 -0.095 0.000 0.938 193 D HN 0.804 nan 8.370 nan 0.000 0.508 194 A N 0.683 123.443 122.820 -0.100 0.000 2.488 194 A HA 0.370 4.691 4.320 0.000 0.000 0.249 194 A C 0.618 178.153 177.584 -0.082 0.000 1.083 194 A CA -0.444 51.542 52.037 -0.084 0.000 0.768 194 A CB 0.121 19.073 19.000 -0.081 0.000 1.017 194 A HN 0.203 nan 8.150 nan 0.000 0.496 195 S N 2.579 118.238 115.700 -0.069 0.000 2.575 195 S HA 0.205 4.675 4.470 0.000 0.000 0.295 195 S C 0.107 174.675 174.600 -0.053 0.000 1.267 195 S CA 0.088 58.250 58.200 -0.063 0.000 1.074 195 S CB -0.153 63.014 63.200 -0.055 0.000 0.829 195 S HN 0.446 nan 8.310 nan 0.000 0.497 196 I N 3.821 124.363 120.570 -0.047 0.000 2.378 196 I HA 0.491 4.661 4.170 0.000 0.000 0.291 196 I C 0.134 176.248 176.117 -0.005 0.000 0.992 196 I CA -0.459 60.831 61.300 -0.017 0.000 1.154 196 I CB 1.197 39.198 38.000 0.001 0.000 1.315 196 I HN 0.521 nan 8.210 nan 0.000 0.448 197 N N 3.187 121.885 118.700 -0.004 0.000 2.774 197 N HA 0.248 4.988 4.740 0.000 0.000 0.264 197 N C 1.014 176.541 175.510 0.028 0.000 1.415 197 N CA -0.541 52.484 53.050 -0.041 0.000 0.815 197 N CB 1.461 39.861 38.487 -0.145 0.000 1.514 197 N HN 0.616 nan 8.380 nan 0.000 0.523 198 H N -1.054 118.045 119.070 0.048 0.000 2.421 198 H HA -0.007 4.549 4.556 0.000 0.000 0.298 198 H C 1.065 176.414 175.328 0.035 0.000 1.087 198 H CA 1.635 57.717 56.048 0.058 0.000 1.330 198 H CB -0.040 29.754 29.762 0.054 0.000 1.388 198 H HN 0.592 nan 8.280 nan 0.000 0.526 199 G N 0.056 108.759 108.800 -0.162 0.000 2.920 199 G HA2 -0.122 3.838 3.960 0.000 0.000 0.208 199 G HA3 -0.122 3.838 3.960 0.000 0.000 0.208 199 G C 1.143 176.034 174.900 -0.016 0.000 1.159 199 G CA 0.020 45.095 45.100 -0.042 0.000 0.784 199 G HN 0.345 nan 8.290 nan 0.000 0.535 200 N N 0.326 119.026 118.700 0.000 0.000 2.591 200 N HA -0.045 4.695 4.740 0.000 0.000 0.200 200 N C 2.597 178.131 175.510 0.040 0.000 1.040 200 N CA 1.074 54.131 53.050 0.012 0.000 0.911 200 N CB -0.034 38.451 38.487 -0.003 0.000 1.259 200 N HN 0.223 nan 8.380 nan 0.000 0.438 201 S N -0.226 115.522 115.700 0.079 0.000 2.383 201 S HA -0.066 4.404 4.470 0.000 0.000 0.229 201 S C 1.958 176.596 174.600 0.063 0.000 1.030 201 S CA 1.312 59.577 58.200 0.108 0.000 1.002 201 S CB -1.027 62.299 63.200 0.211 0.000 0.829 201 S HN 0.362 nan 8.310 nan 0.000 0.467 202 G N 1.341 110.154 108.800 0.020 0.000 2.776 202 G HA2 0.424 4.384 3.960 0.000 0.000 0.209 202 G HA3 0.424 4.384 3.960 0.000 0.000 0.209 202 G C 0.555 175.466 174.900 0.018 0.000 1.145 202 G CA 0.266 45.366 45.100 0.001 0.000 0.791 202 G HN 0.694 nan 8.290 nan 0.000 0.530 203 G N -0.517 108.296 108.800 0.022 0.000 2.641 203 G HA2 0.576 4.536 3.960 0.000 0.000 0.239 203 G HA3 0.576 4.536 3.960 0.000 0.000 0.239 203 G C -0.328 174.585 174.900 0.021 0.000 1.402 203 G CA 0.005 45.114 45.100 0.015 0.000 1.046 203 G HN 0.487 nan 8.290 nan 0.000 0.565 204 A N -0.891 121.935 122.820 0.010 0.000 2.292 204 A HA 0.613 4.933 4.320 0.000 0.000 0.319 204 A C -0.819 176.763 177.584 -0.004 0.000 1.206 204 A CA -0.430 51.609 52.037 0.004 0.000 0.835 204 A CB 1.187 20.182 19.000 -0.009 0.000 1.164 204 A HN 0.610 nan 8.150 nan 0.000 0.505 205 L N 4.314 125.537 121.223 0.000 0.000 2.260 205 L HA 0.576 4.916 4.340 0.000 0.000 0.289 205 L C -0.034 176.811 176.870 -0.042 0.000 1.057 205 L CA 0.129 54.961 54.840 -0.014 0.000 0.811 205 L CB 1.068 43.132 42.059 0.009 0.000 1.184 205 L HN 0.711 nan 8.230 nan 0.000 0.429 206 V N 2.362 122.241 119.914 -0.059 0.000 3.102 206 V HA 0.762 4.882 4.120 0.000 0.000 0.312 206 V C -0.395 175.646 176.094 -0.089 0.000 1.135 206 V CA -0.880 61.371 62.300 -0.082 0.000 1.022 206 V CB 1.859 33.638 31.823 -0.073 0.000 1.056 206 V HN 0.853 nan 8.190 nan 0.000 0.436 207 N N 0.816 119.460 118.700 -0.093 0.000 2.495 207 N HA 0.300 5.040 4.740 0.000 0.000 0.294 207 N C 1.154 176.627 175.510 -0.062 0.000 1.276 207 N CA 0.003 53.002 53.050 -0.085 0.000 0.973 207 N CB 0.400 38.843 38.487 -0.073 0.000 1.143 207 N HN 0.976 nan 8.380 nan 0.000 0.589 208 S N -1.336 114.346 115.700 -0.030 0.000 2.515 208 S HA 0.007 4.477 4.470 0.000 0.000 0.231 208 S C 1.301 175.938 174.600 0.062 0.000 0.987 208 S CA 0.253 58.488 58.200 0.058 0.000 0.936 208 S CB -0.766 62.545 63.200 0.186 0.000 0.766 208 S HN 0.513 nan 8.310 nan 0.000 0.528 209 L N 0.582 121.814 121.223 0.015 0.000 2.592 209 L HA 0.377 4.717 4.340 0.000 0.000 0.227 209 L C 1.861 178.722 176.870 -0.014 0.000 1.127 209 L CA 0.275 55.118 54.840 0.004 0.000 0.884 209 L CB -0.700 41.351 42.059 -0.013 0.000 1.065 209 L HN 0.536 nan 8.230 nan 0.000 0.457 210 G N 0.541 109.326 108.800 -0.023 0.000 2.162 210 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 210 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 210 G C 0.080 174.935 174.900 -0.074 0.000 0.976 210 G CA -0.053 45.023 45.100 -0.039 0.000 0.655 210 G HN 0.490 nan 8.290 nan 0.000 0.533 211 E N -0.293 119.846 120.200 -0.102 0.000 2.338 211 E HA 0.436 4.786 4.350 0.000 0.000 0.272 211 E C 0.438 176.896 176.600 -0.236 0.000 1.029 211 E CA -0.841 55.457 56.400 -0.170 0.000 0.872 211 E CB 1.332 30.919 29.700 -0.188 0.000 1.015 211 E HN 0.232 nan 8.360 nan 0.000 0.417 212 L N 3.872 124.914 121.223 -0.301 0.000 2.534 212 L HA -0.066 4.274 4.340 0.000 0.000 0.271 212 L C 0.485 177.049 176.870 -0.509 0.000 1.178 212 L CA 0.831 55.487 54.840 -0.307 0.000 0.907 212 L CB 0.312 42.224 42.059 -0.246 0.000 1.164 212 L HN 0.718 nan 8.230 nan 0.000 0.482 213 M N 3.545 123.015 119.600 -0.216 0.000 2.491 213 M HA 0.434 4.914 4.480 0.000 0.000 0.259 213 M C 0.710 177.117 176.300 0.179 0.000 1.163 213 M CA 0.505 55.785 55.300 -0.033 0.000 1.109 213 M CB 0.131 32.727 32.600 -0.006 0.000 1.353 213 M HN 0.695 nan 8.290 nan 0.000 0.500 214 G N 0.538 109.401 108.800 0.106 0.000 2.368 214 G HA2 0.435 4.395 3.960 0.000 0.000 0.293 214 G HA3 0.435 4.395 3.960 0.000 0.000 0.293 214 G C -1.582 173.373 174.900 0.091 0.000 1.467 214 G CA -0.766 44.417 45.100 0.139 0.000 0.804 214 G HN -0.024 nan 8.290 nan 0.000 0.535 215 I N 2.021 122.651 120.570 0.099 0.000 2.315 215 I HA 0.224 4.394 4.170 0.000 0.000 0.291 215 I C -0.236 175.949 176.117 0.113 0.000 1.006 215 I CA -1.213 60.140 61.300 0.089 0.000 1.265 215 I CB 0.873 38.919 38.000 0.077 0.000 1.387 215 I HN 0.335 nan 8.210 nan 0.000 0.475 216 N N 5.303 124.059 118.700 0.094 0.000 2.411 216 N HA 0.028 4.768 4.740 0.000 0.000 0.261 216 N C 0.283 175.891 175.510 0.164 0.000 1.248 216 N CA 0.237 53.354 53.050 0.112 0.000 0.885 216 N CB 0.373 38.904 38.487 0.073 0.000 1.062 216 N HN 0.599 nan 8.380 nan 0.000 0.471 217 T N -2.911 111.776 114.554 0.223 0.000 2.934 217 T HA 0.497 4.847 4.350 0.000 0.000 0.328 217 T C 0.553 175.406 174.700 0.256 0.000 1.068 217 T CA -1.039 61.229 62.100 0.280 0.000 1.018 217 T CB 0.137 69.247 68.868 0.403 0.000 1.009 217 T HN 0.467 nan 8.240 nan 0.000 0.471 218 L N 2.148 123.509 121.223 0.230 0.000 2.653 218 L HA 0.450 4.790 4.340 0.000 0.000 0.288 218 L C 0.937 177.931 176.870 0.206 0.000 1.243 218 L CA 0.191 55.142 54.840 0.184 0.000 0.906 218 L CB -0.855 41.301 42.059 0.162 0.000 1.154 218 L HN 0.953 nan 8.230 nan 0.000 0.498 219 S N 3.537 119.341 115.700 0.173 0.000 2.312 219 S HA 0.639 5.109 4.470 0.000 0.000 0.211 219 S C -0.254 174.487 174.600 0.234 0.000 1.315 219 S CA -0.004 58.282 58.200 0.143 0.000 1.267 219 S CB -0.523 62.749 63.200 0.120 0.000 1.072 219 S HN 1.105 nan 8.310 nan 0.000 0.490 220 F N -0.573 119.312 119.950 -0.109 0.000 1.978 220 F HA -0.109 4.418 4.527 0.000 0.000 0.270 220 F C -0.247 175.493 175.800 -0.101 0.000 0.626 220 F CA -0.146 57.758 58.000 -0.161 0.000 2.110 220 F CB -1.900 36.941 39.000 -0.265 0.000 2.674 220 F HN 0.276 nan 8.300 nan 0.000 0.270 221 D N 0.271 120.709 120.400 0.064 0.000 2.645 221 D HA 0.413 5.053 4.640 0.000 0.000 0.228 221 D C -0.601 175.676 176.300 -0.038 0.000 1.148 221 D CA -0.583 53.416 54.000 -0.002 0.000 0.860 221 D CB 2.300 43.107 40.800 0.011 0.000 1.548 221 D HN 0.055 nan 8.370 nan 0.000 0.460 222 K N 0.780 121.146 120.400 -0.056 0.000 2.240 222 K HA 0.595 4.915 4.320 0.000 0.000 0.271 222 K C -1.283 175.272 176.600 -0.074 0.000 1.018 222 K CA -0.235 56.003 56.287 -0.082 0.000 0.874 222 K CB 0.657 33.108 32.500 -0.082 0.000 1.098 222 K HN 0.337 nan 8.250 nan 0.000 0.458 223 S N 1.572 117.207 115.700 -0.108 0.000 3.085 223 S HA -0.054 4.416 4.470 0.000 0.000 0.251 223 S C -0.948 173.612 174.600 -0.066 0.000 0.426 223 S CA -0.034 58.125 58.200 -0.069 0.000 0.738 223 S CB -1.105 62.077 63.200 -0.032 0.000 0.732 223 S HN 1.065 nan 8.310 nan 0.000 0.702 224 N N 2.033 120.714 118.700 -0.032 0.000 1.545 224 N HA 0.257 4.997 4.740 0.000 0.000 0.377 224 N C 0.663 176.190 175.510 0.029 0.000 1.173 224 N CA 2.403 55.498 53.050 0.076 0.000 0.786 224 N CB -1.715 36.875 38.487 0.173 0.000 0.999 224 N HN 2.367 nan 8.380 nan 0.000 0.543 225 D N -1.486 118.940 120.400 0.044 0.000 2.835 225 D HA 0.415 5.055 4.640 0.000 0.000 0.230 225 D C 1.204 177.586 176.300 0.136 0.000 1.130 225 D CA 1.801 55.875 54.000 0.124 0.000 0.738 225 D CB -1.417 39.516 40.800 0.221 0.000 1.090 225 D HN 2.513 nan 8.370 nan 0.000 0.433 226 G N -2.321 106.527 108.800 0.080 0.000 2.768 226 G HA2 0.981 4.941 3.960 0.000 0.000 0.297 226 G HA3 0.981 4.941 3.960 0.000 0.000 0.297 226 G C -0.658 174.272 174.900 0.049 0.000 1.430 226 G CA 1.218 46.373 45.100 0.092 0.000 1.030 226 G HN 1.331 nan 8.290 nan 0.000 0.553 227 E N -0.282 119.948 120.200 0.049 0.000 2.393 227 E HA 0.803 5.153 4.350 0.000 0.000 0.265 227 E C 0.426 177.046 176.600 0.033 0.000 0.941 227 E CA 0.102 56.526 56.400 0.040 0.000 0.801 227 E CB 1.464 31.196 29.700 0.053 0.000 1.313 227 E HN 0.452 nan 8.360 nan 0.000 0.435 228 T N 0.532 115.107 114.554 0.035 0.000 2.983 228 T HA 0.114 4.464 4.350 0.000 0.000 0.250 228 T C -0.579 174.136 174.700 0.025 0.000 1.037 228 T CA 1.057 63.174 62.100 0.029 0.000 1.142 228 T CB -0.516 68.369 68.868 0.029 0.000 0.876 228 T HN 0.662 nan 8.240 nan 0.000 0.455 229 P HA 0.352 nan 4.420 nan 0.000 0.217 229 P C -0.047 177.249 177.300 -0.006 0.000 1.235 229 P CA 1.310 64.420 63.100 0.017 0.000 0.726 229 P CB -0.532 31.181 31.700 0.023 0.000 0.664 230 E N -2.858 117.323 120.200 -0.031 0.000 7.040 230 E HA 0.395 4.745 4.350 0.000 0.000 0.446 230 E C 0.368 176.935 176.600 -0.054 0.000 0.656 230 E CA 0.541 56.917 56.400 -0.040 0.000 2.103 230 E CB -1.764 27.923 29.700 -0.022 0.000 0.882 230 E HN 1.192 nan 8.360 nan 0.000 0.262 231 G N 0.895 109.655 108.800 -0.068 0.000 5.064 231 G HA2 0.019 3.980 3.960 0.000 0.000 0.277 231 G HA3 0.019 3.980 3.960 0.000 0.000 0.277 231 G C 0.197 175.015 174.900 -0.137 0.000 1.580 231 G CA 0.318 45.367 45.100 -0.085 0.000 1.109 231 G HN 1.810 nan 8.290 nan 0.000 0.695 232 I N 3.211 123.668 120.570 -0.188 0.000 2.377 232 I HA 0.676 4.846 4.170 0.000 0.000 0.293 232 I C 0.982 176.803 176.117 -0.494 0.000 0.987 232 I CA 0.186 61.285 61.300 -0.334 0.000 1.185 232 I CB 0.654 38.446 38.000 -0.346 0.000 1.341 232 I HN 0.742 nan 8.210 nan 0.000 0.455 233 G N 5.051 113.504 108.800 -0.578 0.000 2.685 233 G HA2 0.797 4.757 3.960 0.000 0.000 0.298 233 G HA3 0.797 4.757 3.960 0.000 0.000 0.298 233 G C -1.669 172.757 174.900 -0.789 0.000 1.277 233 G CA -0.371 44.403 45.100 -0.543 0.000 0.986 233 G HN 0.282 nan 8.290 nan 0.000 0.487 234 F N -0.732 119.118 119.950 -0.167 0.000 2.588 234 F HA 0.760 5.287 4.527 0.000 0.000 0.310 234 F C 0.342 176.193 175.800 0.085 0.000 1.082 234 F CA -0.632 57.314 58.000 -0.090 0.000 0.929 234 F CB 2.793 41.581 39.000 -0.352 0.000 1.254 234 F HN 0.739 nan 8.300 nan 0.000 0.455 235 A N 1.976 125.030 122.820 0.390 0.000 2.539 235 A HA 0.785 5.105 4.320 0.000 0.000 0.296 235 A C -1.440 176.323 177.584 0.297 0.000 1.073 235 A CA -0.727 51.492 52.037 0.304 0.000 0.700 235 A CB 1.251 20.348 19.000 0.161 0.000 1.296 235 A HN 0.555 nan 8.150 nan 0.000 0.405 236 I N 1.992 122.668 120.570 0.176 0.000 2.533 236 I HA 0.213 4.384 4.170 0.000 0.000 0.284 236 I C -2.185 173.952 176.117 0.034 0.000 1.109 236 I CA -1.871 59.430 61.300 0.002 0.000 1.412 236 I CB 0.125 38.110 38.000 -0.026 0.000 1.396 236 I HN 0.278 nan 8.210 nan 0.000 0.543 237 P HA -0.030 nan 4.420 nan 0.000 0.267 237 P C 0.834 178.159 177.300 0.042 0.000 1.200 237 P CA 0.018 63.133 63.100 0.026 0.000 0.772 237 P CB 0.247 31.911 31.700 -0.060 0.000 0.855 238 F N 1.399 121.332 119.950 -0.028 0.000 2.293 238 F HA -0.145 4.382 4.527 0.000 0.000 0.300 238 F C 1.558 177.337 175.800 -0.036 0.000 1.086 238 F CA 1.039 59.022 58.000 -0.028 0.000 1.375 238 F CB -0.958 38.028 39.000 -0.024 0.000 1.045 238 F HN 0.158 nan 8.300 nan 0.000 0.516 239 Q N 0.823 120.174 119.800 -0.748 0.000 2.297 239 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 239 Q C 2.251 178.097 176.000 -0.257 0.000 0.962 239 Q CA 0.987 56.462 55.803 -0.546 0.000 0.879 239 Q CB -0.370 27.998 28.738 -0.617 0.000 0.947 239 Q HN 0.541 nan 8.270 nan 0.000 0.462 240 L N 0.689 121.787 121.223 -0.209 0.000 2.109 240 L HA 0.023 4.363 4.340 0.000 0.000 0.207 240 L C 2.118 178.929 176.870 -0.098 0.000 1.086 240 L CA 1.768 56.519 54.840 -0.147 0.000 0.760 240 L CB -0.708 41.254 42.059 -0.162 0.000 0.910 240 L HN 0.064 nan 8.230 nan 0.000 0.437 241 A N -1.721 121.063 122.820 -0.059 0.000 1.930 241 A HA -0.177 4.144 4.320 0.000 0.000 0.217 241 A C 2.342 179.916 177.584 -0.017 0.000 1.175 241 A CA 2.086 54.111 52.037 -0.019 0.000 0.627 241 A CB -1.167 17.856 19.000 0.039 0.000 0.815 241 A HN 0.454 nan 8.150 nan 0.000 0.443 242 T N -0.686 113.862 114.554 -0.010 0.000 2.788 242 T HA -0.135 4.215 4.350 0.000 0.000 0.268 242 T C 2.006 176.678 174.700 -0.048 0.000 1.044 242 T CA 1.827 63.919 62.100 -0.013 0.000 1.139 242 T CB -0.184 68.697 68.868 0.021 0.000 0.867 242 T HN 0.645 nan 8.240 nan 0.000 0.454 243 K N 0.682 121.043 120.400 -0.066 0.000 2.026 243 K HA -0.095 4.225 4.320 0.000 0.000 0.208 243 K C 2.303 178.863 176.600 -0.066 0.000 1.048 243 K CA 1.644 57.889 56.287 -0.070 0.000 0.929 243 K CB -0.315 32.135 32.500 -0.082 0.000 0.713 243 K HN 0.459 nan 8.250 nan 0.000 0.439 244 I N -0.461 120.070 120.570 -0.065 0.000 2.353 244 I HA -0.157 4.013 4.170 0.000 0.000 0.248 244 I C 2.264 178.345 176.117 -0.060 0.000 1.119 244 I CA 1.227 62.491 61.300 -0.060 0.000 1.417 244 I CB -0.234 37.731 38.000 -0.058 0.000 1.078 244 I HN 0.269 nan 8.210 nan 0.000 0.421 245 M N 0.975 120.539 119.600 -0.061 0.000 2.073 245 M HA -0.262 4.218 4.480 0.000 0.000 0.258 245 M C 1.754 177.978 176.300 -0.127 0.000 1.070 245 M CA 2.456 57.705 55.300 -0.085 0.000 1.103 245 M CB -0.465 32.089 32.600 -0.077 0.000 1.321 245 M HN 0.274 nan 8.290 nan 0.000 0.405 246 D N 0.408 120.739 120.400 -0.115 0.000 2.149 246 D HA -0.161 4.479 4.640 0.000 0.000 0.198 246 D C 1.884 178.127 176.300 -0.095 0.000 0.990 246 D CA 1.381 55.309 54.000 -0.119 0.000 0.839 246 D CB -0.243 40.505 40.800 -0.086 0.000 0.948 246 D HN 0.321 nan 8.370 nan 0.000 0.460 247 K N 0.173 120.529 120.400 -0.074 0.000 2.002 247 K HA 0.002 4.322 4.320 0.000 0.000 0.209 247 K C 2.210 178.777 176.600 -0.055 0.000 1.048 247 K CA 0.513 56.766 56.287 -0.057 0.000 0.930 247 K CB -0.331 32.140 32.500 -0.048 0.000 0.714 247 K HN 0.099 nan 8.250 nan 0.000 0.438 248 L N 0.397 121.585 121.223 -0.059 0.000 2.042 248 L HA -0.207 4.133 4.340 0.000 0.000 0.210 248 L C 2.241 179.077 176.870 -0.057 0.000 1.076 248 L CA 1.240 56.052 54.840 -0.047 0.000 0.749 248 L CB -0.499 41.537 42.059 -0.038 0.000 0.893 248 L HN 0.200 nan 8.230 nan 0.000 0.432 249 I N -0.058 120.444 120.570 -0.113 0.000 2.315 249 I HA -0.271 3.899 4.170 0.000 0.000 0.248 249 I C 2.852 178.930 176.117 -0.066 0.000 1.117 249 I CA 1.393 62.612 61.300 -0.135 0.000 1.404 249 I CB -0.268 37.547 38.000 -0.308 0.000 1.071 249 I HN 0.360 nan 8.210 nan 0.000 0.419 250 R N 0.273 120.735 120.500 -0.064 0.000 2.140 250 R HA -0.036 4.304 4.340 0.000 0.000 0.213 250 R C 0.905 177.193 176.300 -0.020 0.000 1.059 250 R CA 1.338 57.416 56.100 -0.037 0.000 1.000 250 R CB 0.002 30.278 30.300 -0.040 0.000 0.910 250 R HN 0.238 nan 8.270 nan 0.000 0.455 251 D N -1.094 119.294 120.400 -0.020 0.000 2.474 251 D HA 0.171 4.811 4.640 0.000 0.000 0.213 251 D C 0.782 177.079 176.300 -0.005 0.000 1.120 251 D CA 0.748 54.742 54.000 -0.010 0.000 0.836 251 D CB 1.406 42.201 40.800 -0.009 0.000 1.019 251 D HN 0.459 nan 8.370 nan 0.000 0.507 252 G N 2.386 111.182 108.800 -0.007 0.000 2.199 252 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 252 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 252 G C 0.452 175.351 174.900 -0.001 0.000 0.982 252 G CA 0.545 45.646 45.100 0.002 0.000 0.632 252 G HN 0.548 nan 8.290 nan 0.000 0.529 253 R N -2.088 118.407 120.500 -0.007 0.000 2.741 253 R HA 0.553 4.893 4.340 0.000 0.000 0.276 253 R C -1.444 174.847 176.300 -0.015 0.000 1.028 253 R CA -0.735 55.360 56.100 -0.008 0.000 0.865 253 R CB 0.731 31.029 30.300 -0.004 0.000 1.268 253 R HN 0.371 nan 8.270 nan 0.000 0.475 254 V N 2.777 122.680 119.914 -0.019 0.000 2.339 254 V HA 0.288 4.408 4.120 0.000 0.000 0.261 254 V C 0.316 176.400 176.094 -0.017 0.000 1.058 254 V CA -0.298 61.987 62.300 -0.025 0.000 0.897 254 V CB 0.451 32.252 31.823 -0.038 0.000 1.052 254 V HN 0.467 nan 8.190 nan 0.000 0.480 255 I N 6.216 126.781 120.570 -0.008 0.000 2.337 255 I HA 0.350 4.520 4.170 0.000 0.000 0.291 255 I C 0.652 176.778 176.117 0.016 0.000 1.046 255 I CA 0.014 61.319 61.300 0.008 0.000 1.324 255 I CB 0.489 38.496 38.000 0.012 0.000 1.409 255 I HN 0.462 nan 8.210 nan 0.000 0.494 256 R N 4.388 124.909 120.500 0.036 0.000 2.393 256 R HA 0.513 4.853 4.340 0.000 0.000 0.310 256 R C 0.246 176.628 176.300 0.137 0.000 0.968 256 R CA -0.630 55.501 56.100 0.052 0.000 0.867 256 R CB 1.806 32.105 30.300 -0.001 0.000 1.124 256 R HN 0.753 nan 8.270 nan 0.000 0.450 257 G N 1.133 110.015 108.800 0.137 0.000 2.599 257 G HA2 0.236 4.196 3.960 0.000 0.000 0.264 257 G HA3 0.236 4.196 3.960 0.000 0.000 0.264 257 G C -1.494 173.603 174.900 0.328 0.000 1.200 257 G CA 0.088 45.296 45.100 0.180 0.000 0.896 257 G HN 0.532 nan 8.290 nan 0.000 0.536 258 Y N 0.292 120.646 120.300 0.090 0.000 2.482 258 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 258 Y C -0.200 175.684 175.900 -0.028 0.000 1.091 258 Y CA -1.271 56.843 58.100 0.022 0.000 1.027 258 Y CB 1.454 39.831 38.460 -0.139 0.000 1.306 258 Y HN 0.361 nan 8.280 nan 0.000 0.446 259 I N 2.751 123.054 120.570 -0.445 0.000 4.124 259 I HA 0.270 4.440 4.170 0.000 0.000 0.311 259 I C 0.713 176.419 176.117 -0.684 0.000 1.259 259 I CA 1.022 62.051 61.300 -0.451 0.000 1.315 259 I CB 0.970 38.864 38.000 -0.176 0.000 1.223 259 I HN 1.052 nan 8.210 nan 0.000 0.441 260 G N 2.992 111.275 108.800 -0.861 0.000 2.356 260 G HA2 -0.173 3.787 3.960 0.000 0.000 0.233 260 G HA3 -0.173 3.787 3.960 0.000 0.000 0.233 260 G C -0.394 174.357 174.900 -0.249 0.000 1.105 260 G CA -0.163 44.523 45.100 -0.691 0.000 0.861 260 G HN 0.306 nan 8.290 nan 0.000 0.493 261 I N -0.017 120.469 120.570 -0.140 0.000 2.644 261 I HA 0.598 4.768 4.170 0.000 0.000 0.291 261 I C 0.433 176.547 176.117 -0.005 0.000 1.180 261 I CA -0.641 60.622 61.300 -0.062 0.000 1.040 261 I CB 2.316 40.275 38.000 -0.068 0.000 1.255 261 I HN 0.309 nan 8.210 nan 0.000 0.422 262 G N 3.312 112.116 108.800 0.006 0.000 2.452 262 G HA2 0.832 4.792 3.960 0.000 0.000 0.324 262 G HA3 0.832 4.792 3.960 0.000 0.000 0.324 262 G C -0.747 174.161 174.900 0.013 0.000 1.214 262 G CA -0.719 44.394 45.100 0.023 0.000 0.947 262 G HN 0.895 nan 8.290 nan 0.000 0.478 263 G N 0.015 108.824 108.800 0.016 0.000 2.547 263 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 263 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 263 G C -1.582 173.326 174.900 0.012 0.000 1.471 263 G CA -0.919 44.188 45.100 0.010 0.000 0.798 263 G HN 0.710 nan 8.290 nan 0.000 0.504 264 R N -0.314 120.192 120.500 0.010 0.000 2.803 264 R HA 0.544 4.884 4.340 0.000 0.000 0.276 264 R C -0.299 176.006 176.300 0.008 0.000 0.978 264 R CA -0.701 55.405 56.100 0.010 0.000 0.939 264 R CB 1.524 31.830 30.300 0.011 0.000 1.179 264 R HN 0.602 nan 8.270 nan 0.000 0.472 265 E N 3.578 123.783 120.200 0.009 0.000 2.344 265 E HA 0.068 4.418 4.350 0.000 0.000 0.270 265 E C 0.593 177.196 176.600 0.006 0.000 1.021 265 E CA -0.113 56.291 56.400 0.007 0.000 0.887 265 E CB 0.784 30.489 29.700 0.008 0.000 0.997 265 E HN 0.430 nan 8.360 nan 0.000 0.429 266 I N 1.680 122.252 120.570 0.004 0.000 2.473 266 I HA -0.119 4.051 4.170 0.000 0.000 0.167 266 I C 1.136 177.256 176.117 0.004 0.000 1.039 266 I CA 0.070 61.372 61.300 0.003 0.000 1.354 266 I CB -0.695 37.307 38.000 0.002 0.000 1.170 266 I HN 0.457 nan 8.210 nan 0.000 0.421 267 A N 2.017 124.839 122.820 0.003 0.000 2.600 267 A HA 0.069 4.389 4.320 0.000 0.000 0.244 267 A C -2.152 175.434 177.584 0.004 0.000 1.016 267 A CA -0.556 51.483 52.037 0.003 0.000 0.778 267 A CB -1.360 17.641 19.000 0.003 0.000 0.920 267 A HN 0.282 nan 8.150 nan 0.000 0.513 268 P HA 0.118 nan 4.420 nan 0.000 0.264 268 P C 0.285 177.588 177.300 0.005 0.000 1.179 268 P CA 0.324 63.427 63.100 0.005 0.000 0.763 268 P CB 0.274 31.976 31.700 0.004 0.000 0.806 269 L N 0.886 122.113 121.223 0.006 0.000 2.985 269 L HA 0.629 4.969 4.340 0.000 0.000 0.201 269 L C 1.632 178.506 176.870 0.006 0.000 1.291 269 L CA -0.612 54.232 54.840 0.006 0.000 1.141 269 L CB -1.416 40.648 42.059 0.008 0.000 2.131 269 L HN 0.554 nan 8.230 nan 0.000 0.538 270 H N -1.137 117.937 119.070 0.007 0.000 1.452 270 H HA -0.039 4.517 4.556 0.000 0.000 0.090 270 H C 1.209 176.541 175.328 0.005 0.000 2.811 270 H CA 1.006 57.058 56.048 0.007 0.000 1.901 270 H CB -2.177 27.590 29.762 0.007 0.000 2.257 270 H HN 2.456 nan 8.280 nan 0.000 0.961 271 A N 1.191 124.014 122.820 0.005 0.000 1.633 271 A HA -0.094 4.226 4.320 0.000 0.000 0.227 271 A C 1.999 179.585 177.584 0.004 0.000 1.186 271 A CA 2.176 54.216 52.037 0.004 0.000 0.751 271 A CB -1.496 17.506 19.000 0.004 0.000 1.172 271 A HN 2.196 nan 8.150 nan 0.000 0.257 272 Q N 1.205 121.007 119.800 0.004 0.000 2.438 272 Q HA -0.158 4.182 4.340 0.000 0.000 0.216 272 Q C 0.705 176.707 176.000 0.003 0.000 0.996 272 Q CA 2.002 57.807 55.803 0.003 0.000 0.923 272 Q CB -0.304 28.436 28.738 0.003 0.000 0.921 272 Q HN 1.818 nan 8.270 nan 0.000 0.448 273 G N -1.820 106.982 108.800 0.002 0.000 2.662 273 G HA2 0.526 4.486 3.960 0.000 0.000 0.302 273 G HA3 0.526 4.486 3.960 0.000 0.000 0.302 273 G C -0.126 174.775 174.900 0.002 0.000 1.389 273 G CA -0.158 44.943 45.100 0.002 0.000 0.998 273 G HN 0.413 nan 8.290 nan 0.000 0.502 274 G N -0.615 108.187 108.800 0.002 0.000 3.136 274 G HA2 0.523 4.483 3.960 0.000 0.000 0.221 274 G HA3 0.523 4.483 3.960 0.000 0.000 0.221 274 G C 0.269 175.171 174.900 0.002 0.000 0.961 274 G CA 0.550 45.651 45.100 0.002 0.000 0.983 274 G HN 1.749 nan 8.290 nan 0.000 0.648 275 G N -0.768 108.033 108.800 0.002 0.000 2.634 275 G HA2 0.546 4.506 3.960 0.000 0.000 0.309 275 G HA3 0.546 4.506 3.960 0.000 0.000 0.309 275 G C 0.616 175.517 174.900 0.002 0.000 1.299 275 G CA -0.200 44.901 45.100 0.002 0.000 0.798 275 G HN 0.294 nan 8.290 nan 0.000 0.490 276 I N 0.170 120.741 120.570 0.001 0.000 2.546 276 I HA 0.014 4.185 4.170 0.000 0.000 0.255 276 I C 1.069 177.187 176.117 0.001 0.000 1.163 276 I CA 0.892 62.193 61.300 0.001 0.000 1.457 276 I CB 0.162 38.163 38.000 0.001 0.000 1.092 276 I HN 0.236 nan 8.210 nan 0.000 0.434 277 D N 0.832 121.233 120.400 0.001 0.000 2.434 277 D HA 0.090 4.730 4.640 0.000 0.000 0.232 277 D C 0.292 176.592 176.300 0.000 0.000 1.166 277 D CA 0.393 54.393 54.000 0.001 0.000 0.830 277 D CB 0.296 41.096 40.800 0.000 0.000 0.960 277 D HN 0.160 nan 8.370 nan 0.000 0.497 278 Q N 0.586 120.387 119.800 0.001 0.000 2.323 278 Q HA 0.329 4.669 4.340 0.000 0.000 0.271 278 Q C -0.872 175.128 176.000 0.000 0.000 1.048 278 Q CA -0.790 55.013 55.803 0.000 0.000 0.792 278 Q CB 2.157 30.895 28.738 0.001 0.000 1.280 278 Q HN 0.111 nan 8.270 nan 0.000 0.441 279 L N 0.813 122.036 121.223 0.000 0.000 2.418 279 L HA 0.447 4.787 4.340 0.000 0.000 0.274 279 L C 0.660 177.530 176.870 0.000 0.000 1.135 279 L CA -0.711 54.129 54.840 -0.000 0.000 0.870 279 L CB 0.116 42.174 42.059 -0.001 0.000 1.154 279 L HN 0.511 nan 8.230 nan 0.000 0.462 280 Q N 2.699 122.500 119.800 0.001 0.000 2.967 280 Q HA 0.603 4.943 4.340 0.000 0.000 0.201 280 Q C 0.272 176.272 176.000 0.000 0.000 1.148 280 Q CA 1.051 56.855 55.803 0.001 0.000 1.177 280 Q CB 0.692 29.431 28.738 0.002 0.000 1.323 280 Q HN 1.034 nan 8.270 nan 0.000 0.676 281 G N -0.788 108.012 108.800 0.001 0.000 2.328 281 G HA2 0.299 4.259 3.960 0.000 0.000 0.299 281 G HA3 0.299 4.259 3.960 0.000 0.000 0.299 281 G C -1.726 173.174 174.900 0.001 0.000 1.435 281 G CA -0.786 44.314 45.100 -0.000 0.000 0.865 281 G HN 0.553 nan 8.290 nan 0.000 0.601 282 I N 1.140 121.709 120.570 -0.000 0.000 2.355 282 I HA 0.356 4.526 4.170 0.000 0.000 0.288 282 I C 0.370 176.486 176.117 -0.001 0.000 0.999 282 I CA -1.050 60.250 61.300 0.001 0.000 1.163 282 I CB 1.712 39.713 38.000 0.001 0.000 1.316 282 I HN 0.265 nan 8.210 nan 0.000 0.454 283 V N 6.954 126.868 119.914 -0.000 0.000 2.637 283 V HA 0.082 4.202 4.120 0.000 0.000 0.296 283 V C 0.462 176.555 176.094 -0.002 0.000 1.046 283 V CA -0.570 61.729 62.300 -0.001 0.000 1.066 283 V CB 1.238 33.061 31.823 0.000 0.000 0.968 283 V HN 0.383 nan 8.190 nan 0.000 0.483 284 V N 5.554 125.464 119.914 -0.005 0.000 2.455 284 V HA 0.171 4.292 4.120 0.000 0.000 0.273 284 V C 1.029 177.120 176.094 -0.004 0.000 1.045 284 V CA -0.291 62.005 62.300 -0.007 0.000 0.976 284 V CB 0.770 32.585 31.823 -0.013 0.000 0.993 284 V HN 0.896 nan 8.190 nan 0.000 0.475 285 N N 2.846 121.546 118.700 -0.001 0.000 2.132 285 N HA 0.005 4.745 4.740 0.000 0.000 0.187 285 N C 0.696 176.206 175.510 -0.000 0.000 1.038 285 N CA 0.841 53.892 53.050 0.001 0.000 0.846 285 N CB 0.257 38.748 38.487 0.006 0.000 1.012 285 N HN 0.700 nan 8.380 nan 0.000 0.429 286 E N 0.413 120.612 120.200 -0.001 0.000 2.293 286 E HA 0.379 4.729 4.350 0.000 0.000 0.270 286 E C -1.598 174.996 176.600 -0.010 0.000 0.879 286 E CA -0.416 55.984 56.400 0.000 0.000 0.756 286 E CB 2.526 32.232 29.700 0.010 0.000 1.208 286 E HN -0.261 nan 8.360 nan 0.000 0.428 287 V N 2.941 122.846 119.914 -0.015 0.000 2.398 287 V HA 0.142 4.262 4.120 0.000 0.000 0.282 287 V C 0.256 176.335 176.094 -0.025 0.000 1.014 287 V CA -0.640 61.642 62.300 -0.030 0.000 0.838 287 V CB 1.527 33.331 31.823 -0.032 0.000 1.018 287 V HN 0.696 nan 8.190 nan 0.000 0.432 288 S N 7.515 123.198 115.700 -0.028 0.000 2.642 288 S HA 0.065 4.535 4.470 0.000 0.000 0.308 288 S C -1.963 172.631 174.600 -0.010 0.000 1.255 288 S CA -0.236 57.963 58.200 -0.001 0.000 1.057 288 S CB 0.432 63.648 63.200 0.027 0.000 0.785 288 S HN 0.641 nan 8.310 nan 0.000 0.500 289 P HA 0.158 nan 4.420 nan 0.000 0.279 289 P C -0.270 177.031 177.300 0.001 0.000 1.239 289 P CA -0.111 62.987 63.100 -0.003 0.000 0.789 289 P CB 0.418 32.119 31.700 0.001 0.000 0.933 290 D N 0.501 120.898 120.400 -0.006 0.000 2.737 290 D HA -0.137 4.503 4.640 0.000 0.000 0.233 290 D C 0.560 176.864 176.300 0.006 0.000 1.155 290 D CA 1.236 55.235 54.000 -0.002 0.000 0.667 290 D CB -0.754 40.049 40.800 0.004 0.000 1.060 290 D HN 0.643 nan 8.370 nan 0.000 0.427 291 G N -0.406 108.384 108.800 -0.016 0.000 2.531 291 G HA2 0.470 4.430 3.960 0.000 0.000 0.313 291 G HA3 0.470 4.430 3.960 0.000 0.000 0.313 291 G C -1.716 173.121 174.900 -0.105 0.000 1.238 291 G CA -0.816 44.253 45.100 -0.051 0.000 0.994 291 G HN -0.123 nan 8.290 nan 0.000 0.493 292 P HA -0.051 nan 4.420 nan 0.000 0.217 292 P C 1.937 179.168 177.300 -0.116 0.000 1.150 292 P CA 1.919 64.941 63.100 -0.131 0.000 0.832 292 P CB 0.224 31.825 31.700 -0.165 0.000 0.787 293 A N -0.167 122.563 122.820 -0.150 0.000 1.929 293 A HA -0.004 4.316 4.320 0.000 0.000 0.216 293 A C 2.278 179.816 177.584 -0.075 0.000 1.176 293 A CA 1.788 53.759 52.037 -0.109 0.000 0.628 293 A CB -1.507 17.419 19.000 -0.122 0.000 0.816 293 A HN 0.181 nan 8.150 nan 0.000 0.444 294 A N 0.694 123.470 122.820 -0.073 0.000 1.845 294 A HA -0.109 4.211 4.320 0.000 0.000 0.215 294 A C 1.068 178.629 177.584 -0.038 0.000 1.195 294 A CA 0.842 52.850 52.037 -0.048 0.000 0.616 294 A CB -0.923 18.053 19.000 -0.040 0.000 0.832 294 A HN 0.696 nan 8.150 nan 0.000 0.443 295 N N -0.326 118.350 118.700 -0.038 0.000 2.357 295 N HA 0.266 5.006 4.740 0.000 0.000 0.257 295 N C 0.529 176.018 175.510 -0.035 0.000 1.250 295 N CA 0.458 53.489 53.050 -0.031 0.000 0.862 295 N CB 0.367 38.836 38.487 -0.030 0.000 1.066 295 N HN 0.791 nan 8.380 nan 0.000 0.468 296 A N 1.286 124.089 122.820 -0.028 0.000 3.515 296 A HA -0.097 4.223 4.320 0.000 0.000 0.199 296 A C 1.338 178.907 177.584 -0.025 0.000 0.783 296 A CA 0.445 52.465 52.037 -0.028 0.000 2.179 296 A CB -1.655 17.323 19.000 -0.036 0.000 0.552 296 A HN 0.715 nan 8.150 nan 0.000 0.611 297 G N -0.961 107.825 108.800 -0.024 0.000 2.739 297 G HA2 0.523 4.483 3.960 0.000 0.000 0.200 297 G HA3 0.523 4.483 3.960 0.000 0.000 0.200 297 G C 0.552 175.434 174.900 -0.030 0.000 1.069 297 G CA 0.508 45.592 45.100 -0.027 0.000 0.768 297 G HN 1.353 nan 8.290 nan 0.000 0.565 298 I N 0.111 120.666 120.570 -0.026 0.000 8.587 298 I HA -0.207 3.963 4.170 0.000 0.000 0.126 298 I C -0.664 175.438 176.117 -0.025 0.000 1.857 298 I CA 0.232 61.516 61.300 -0.027 0.000 2.041 298 I CB -0.522 37.457 38.000 -0.036 0.000 3.855 298 I HN 0.276 nan 8.210 nan 0.000 0.170 299 Q N 3.796 123.584 119.800 -0.020 0.000 2.458 299 Q HA 0.506 4.846 4.340 0.000 0.000 0.282 299 Q C 0.657 176.648 176.000 -0.014 0.000 1.106 299 Q CA -0.728 55.065 55.803 -0.016 0.000 0.814 299 Q CB 2.772 31.502 28.738 -0.013 0.000 1.425 299 Q HN 0.493 nan 8.270 nan 0.000 0.437 300 V N 1.524 121.431 119.914 -0.012 0.000 2.233 300 V HA -0.322 3.798 4.120 0.000 0.000 0.252 300 V C 0.810 176.900 176.094 -0.008 0.000 1.063 300 V CA 2.433 64.728 62.300 -0.009 0.000 1.032 300 V CB -0.153 31.666 31.823 -0.007 0.000 0.645 300 V HN 0.797 nan 8.190 nan 0.000 0.446 301 N N 0.282 118.978 118.700 -0.007 0.000 2.276 301 N HA -0.001 4.739 4.740 0.000 0.000 0.212 301 N C 0.369 175.876 175.510 -0.006 0.000 1.127 301 N CA 0.726 53.773 53.050 -0.005 0.000 0.834 301 N CB -0.027 38.458 38.487 -0.004 0.000 1.014 301 N HN 0.816 nan 8.380 nan 0.000 0.491 302 D N 0.399 120.795 120.400 -0.008 0.000 2.370 302 D HA -0.018 4.622 4.640 0.000 0.000 0.230 302 D C 0.609 176.904 176.300 -0.009 0.000 1.143 302 D CA -0.258 53.736 54.000 -0.009 0.000 0.834 302 D CB -0.313 40.481 40.800 -0.010 0.000 0.944 302 D HN 0.008 nan 8.370 nan 0.000 0.504 303 L N 0.671 121.890 121.223 -0.008 0.000 3.546 303 L HA -0.210 4.130 4.340 0.000 0.000 0.668 303 L C -0.795 176.070 176.870 -0.008 0.000 1.139 303 L CA -0.019 54.817 54.840 -0.006 0.000 1.122 303 L CB -0.951 41.105 42.059 -0.005 0.000 1.545 303 L HN 0.171 nan 8.230 nan 0.000 0.851 304 I N 4.299 124.863 120.570 -0.009 0.000 2.598 304 I HA -0.075 4.095 4.170 0.000 0.000 0.284 304 I C 1.262 177.375 176.117 -0.007 0.000 1.140 304 I CA -0.055 61.239 61.300 -0.010 0.000 1.420 304 I CB 0.750 38.743 38.000 -0.012 0.000 1.387 304 I HN 0.438 nan 8.210 nan 0.000 0.553 305 I N 3.588 124.154 120.570 -0.007 0.000 4.032 305 I HA 0.143 4.313 4.170 0.000 0.000 0.313 305 I C 0.605 176.719 176.117 -0.005 0.000 1.272 305 I CA 0.722 62.019 61.300 -0.005 0.000 1.307 305 I CB 0.260 38.257 38.000 -0.005 0.000 1.155 305 I HN 0.548 nan 8.210 nan 0.000 0.431 306 S N -0.242 115.454 115.700 -0.007 0.000 2.543 306 S HA 0.689 5.159 4.470 0.000 0.000 0.273 306 S C -1.462 173.133 174.600 -0.009 0.000 1.152 306 S CA -0.390 57.806 58.200 -0.007 0.000 0.910 306 S CB 1.451 64.647 63.200 -0.006 0.000 1.105 306 S HN -0.226 nan 8.310 nan 0.000 0.465 307 V N 3.915 123.825 119.914 -0.008 0.000 2.525 307 V HA 0.473 4.593 4.120 0.000 0.000 0.299 307 V C -0.323 175.767 176.094 -0.008 0.000 1.034 307 V CA -0.477 61.818 62.300 -0.009 0.000 0.863 307 V CB 1.380 33.198 31.823 -0.009 0.000 0.999 307 V HN 1.124 nan 8.190 nan 0.000 0.423 308 D N 4.856 125.251 120.400 -0.009 0.000 2.697 308 D HA -0.226 4.414 4.640 0.000 0.000 0.235 308 D C 0.869 177.166 176.300 -0.006 0.000 1.167 308 D CA 1.180 55.176 54.000 -0.007 0.000 0.656 308 D CB -0.857 39.940 40.800 -0.006 0.000 1.025 308 D HN 0.842 nan 8.370 nan 0.000 0.419 309 N N -1.034 117.662 118.700 -0.006 0.000 2.678 309 N HA -0.251 4.490 4.740 0.000 0.000 0.249 309 N C -0.704 174.803 175.510 -0.005 0.000 1.119 309 N CA 1.450 54.496 53.050 -0.005 0.000 0.718 309 N CB -0.583 37.901 38.487 -0.005 0.000 1.060 309 N HN 0.637 nan 8.380 nan 0.000 0.552 310 K N -0.102 120.296 120.400 -0.005 0.000 2.270 310 K HA 0.489 4.809 4.320 0.000 0.000 0.255 310 K C -2.759 173.839 176.600 -0.004 0.000 0.936 310 K CA -1.777 54.507 56.287 -0.004 0.000 0.809 310 K CB 1.898 34.396 32.500 -0.004 0.000 1.131 310 K HN -0.195 nan 8.250 nan 0.000 0.427 311 P HA -0.026 nan 4.420 nan 0.000 0.265 311 P C -0.722 176.577 177.300 -0.002 0.000 1.193 311 P CA -0.058 63.040 63.100 -0.003 0.000 0.765 311 P CB 0.401 32.100 31.700 -0.002 0.000 0.823 312 A N 4.107 126.926 122.820 -0.002 0.000 2.798 312 A HA 0.247 4.567 4.320 0.000 0.000 0.316 312 A C 0.985 178.569 177.584 0.000 0.000 1.506 312 A CA -0.253 51.783 52.037 -0.001 0.000 1.162 312 A CB -1.034 17.964 19.000 -0.002 0.000 1.138 312 A HN 0.646 nan 8.150 nan 0.000 0.532 313 I N 0.680 121.251 120.570 0.001 0.000 3.265 313 I HA 0.070 4.240 4.170 0.000 0.000 0.282 313 I C 0.779 176.898 176.117 0.004 0.000 1.207 313 I CA 0.861 62.163 61.300 0.002 0.000 1.449 313 I CB 0.472 38.473 38.000 0.002 0.000 1.121 313 I HN 0.585 nan 8.210 nan 0.000 0.442 314 S N -0.839 114.864 115.700 0.005 0.000 2.543 314 S HA 0.512 4.982 4.470 0.000 0.000 0.271 314 S C 0.482 175.088 174.600 0.010 0.000 1.148 314 S CA -0.075 58.130 58.200 0.008 0.000 0.914 314 S CB 1.749 64.953 63.200 0.008 0.000 1.096 314 S HN 0.159 nan 8.310 nan 0.000 0.471 315 A N 4.259 127.086 122.820 0.012 0.000 1.908 315 A HA 0.050 4.370 4.320 0.000 0.000 0.218 315 A C 1.944 179.540 177.584 0.020 0.000 1.181 315 A CA 1.403 53.449 52.037 0.016 0.000 0.627 315 A CB -0.833 18.178 19.000 0.018 0.000 0.818 315 A HN 0.871 nan 8.150 nan 0.000 0.445 316 L N -0.791 120.443 121.223 0.018 0.000 2.044 316 L HA -0.121 4.219 4.340 0.000 0.000 0.205 316 L C 2.597 179.475 176.870 0.014 0.000 1.075 316 L CA 1.469 56.321 54.840 0.019 0.000 0.747 316 L CB -0.484 41.586 42.059 0.019 0.000 0.903 316 L HN 0.393 nan 8.230 nan 0.000 0.435 317 E N -0.462 119.743 120.200 0.010 0.000 2.085 317 E HA -0.216 4.134 4.350 0.000 0.000 0.194 317 E C 1.993 178.597 176.600 0.006 0.000 0.994 317 E CA 1.888 58.291 56.400 0.005 0.000 0.801 317 E CB -0.505 29.196 29.700 0.003 0.000 0.743 317 E HN 0.456 nan 8.360 nan 0.000 0.453 318 T N 1.904 116.464 114.554 0.010 0.000 2.857 318 T HA -0.070 4.280 4.350 0.000 0.000 0.266 318 T C 1.934 176.646 174.700 0.020 0.000 1.048 318 T CA 1.456 63.563 62.100 0.011 0.000 1.139 318 T CB -0.136 68.737 68.868 0.008 0.000 0.874 318 T HN 0.321 nan 8.240 nan 0.000 0.455 319 M N 0.439 120.056 119.600 0.028 0.000 2.288 319 M HA 0.026 4.506 4.480 0.000 0.000 0.266 319 M C 1.296 177.619 176.300 0.038 0.000 1.072 319 M CA 1.553 56.881 55.300 0.047 0.000 1.132 319 M CB -0.499 32.139 32.600 0.064 0.000 1.386 319 M HN -0.106 nan 8.290 nan 0.000 0.432 320 D N 1.293 121.703 120.400 0.017 0.000 2.117 320 D HA -0.209 4.431 4.640 0.000 0.000 0.197 320 D C 2.159 178.462 176.300 0.004 0.000 0.987 320 D CA 1.661 55.663 54.000 0.002 0.000 0.829 320 D CB -0.495 40.298 40.800 -0.011 0.000 0.961 320 D HN 0.632 nan 8.370 nan 0.000 0.460 321 Q N 0.865 120.669 119.800 0.006 0.000 2.045 321 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 321 Q C 2.178 178.188 176.000 0.016 0.000 0.991 321 Q CA 1.650 57.456 55.803 0.005 0.000 0.851 321 Q CB -0.084 28.656 28.738 0.003 0.000 0.911 321 Q HN 0.094 nan 8.270 nan 0.000 0.418 322 V N 1.521 121.452 119.914 0.028 0.000 2.287 322 V HA -0.318 3.802 4.120 0.000 0.000 0.248 322 V C 2.562 178.696 176.094 0.067 0.000 1.053 322 V CA 1.927 64.253 62.300 0.044 0.000 1.027 322 V CB -1.379 30.477 31.823 0.054 0.000 0.646 322 V HN 0.581 nan 8.190 nan 0.000 0.447 323 A N -0.193 122.671 122.820 0.074 0.000 1.958 323 A HA -0.262 4.058 4.320 0.000 0.000 0.221 323 A C 2.057 179.662 177.584 0.035 0.000 1.178 323 A CA 1.983 54.059 52.037 0.065 0.000 0.642 323 A CB -0.426 18.586 19.000 0.019 0.000 0.816 323 A HN 0.616 nan 8.150 nan 0.000 0.453 324 E N -0.708 119.501 120.200 0.015 0.000 2.481 324 E HA 0.092 4.442 4.350 0.000 0.000 0.195 324 E C -0.032 176.574 176.600 0.011 0.000 1.047 324 E CA 0.061 56.463 56.400 0.003 0.000 0.867 324 E CB -0.122 29.572 29.700 -0.009 0.000 0.858 324 E HN 0.672 nan 8.360 nan 0.000 0.513 325 I N 1.869 122.454 120.570 0.024 0.000 2.395 325 I HA 0.052 4.222 4.170 0.000 0.000 0.289 325 I C 1.020 177.153 176.117 0.027 0.000 1.023 325 I CA -0.354 60.958 61.300 0.020 0.000 1.350 325 I CB 0.831 38.842 38.000 0.018 0.000 1.409 325 I HN -0.283 nan 8.210 nan 0.000 0.507 326 R N 7.048 127.558 120.500 0.018 0.000 2.538 326 R HA 0.132 4.472 4.340 0.000 0.000 0.282 326 R C -2.335 173.980 176.300 0.026 0.000 1.009 326 R CA -1.256 54.856 56.100 0.020 0.000 1.063 326 R CB 0.390 30.696 30.300 0.010 0.000 0.945 326 R HN 0.242 nan 8.270 nan 0.000 0.414 327 P HA 0.012 nan 4.420 nan 0.000 0.265 327 P C 0.308 177.622 177.300 0.023 0.000 1.193 327 P CA 0.842 63.964 63.100 0.036 0.000 0.765 327 P CB 0.761 32.486 31.700 0.042 0.000 0.823 328 G N 1.464 110.275 108.800 0.019 0.000 2.254 328 G HA2 -0.225 3.735 3.960 0.000 0.000 0.225 328 G HA3 -0.225 3.735 3.960 0.000 0.000 0.225 328 G C 0.423 175.328 174.900 0.007 0.000 1.003 328 G CA -0.184 44.923 45.100 0.011 0.000 0.622 328 G HN 0.568 nan 8.290 nan 0.000 0.507 329 S N 0.246 115.951 115.700 0.008 0.000 2.549 329 S HA 0.475 4.945 4.470 0.000 0.000 0.283 329 S C 0.430 175.029 174.600 -0.001 0.000 1.320 329 S CA 0.084 58.286 58.200 0.004 0.000 1.058 329 S CB 1.731 64.934 63.200 0.005 0.000 0.882 329 S HN 0.814 nan 8.310 nan 0.000 0.498 330 V N 5.516 125.428 119.914 -0.003 0.000 2.370 330 V HA 0.537 4.657 4.120 0.000 0.000 0.283 330 V C 0.027 176.116 176.094 -0.008 0.000 1.023 330 V CA -0.654 61.642 62.300 -0.007 0.000 0.857 330 V CB 0.538 32.357 31.823 -0.007 0.000 0.985 330 V HN 0.786 nan 8.190 nan 0.000 0.443 331 I N 3.382 123.946 120.570 -0.011 0.000 2.785 331 I HA 0.828 4.998 4.170 0.000 0.000 0.302 331 I C -2.803 173.305 176.117 -0.014 0.000 1.069 331 I CA -2.637 58.656 61.300 -0.011 0.000 1.045 331 I CB 2.828 40.822 38.000 -0.011 0.000 1.236 331 I HN 0.362 nan 8.210 nan 0.000 0.429 332 P HA 0.299 nan 4.420 nan 0.000 0.290 332 P C -0.973 176.318 177.300 -0.014 0.000 1.276 332 P CA -0.376 62.716 63.100 -0.013 0.000 0.808 332 P CB 1.905 33.599 31.700 -0.010 0.000 0.966 333 V N 4.145 124.049 119.914 -0.017 0.000 2.444 333 V HA 0.210 4.330 4.120 0.000 0.000 0.294 333 V C 0.232 176.316 176.094 -0.015 0.000 1.022 333 V CA -0.783 61.507 62.300 -0.018 0.000 0.850 333 V CB 2.091 33.899 31.823 -0.025 0.000 0.992 333 V HN 0.270 nan 8.190 nan 0.000 0.426 334 V N 6.124 126.031 119.914 -0.013 0.000 2.465 334 V HA 0.590 4.710 4.120 0.000 0.000 0.279 334 V C 0.109 176.197 176.094 -0.011 0.000 1.045 334 V CA -0.364 61.929 62.300 -0.011 0.000 0.938 334 V CB 1.602 33.420 31.823 -0.009 0.000 0.986 334 V HN 0.751 nan 8.190 nan 0.000 0.467 335 V N 3.137 123.045 119.914 -0.011 0.000 2.960 335 V HA 0.675 4.795 4.120 0.000 0.000 0.315 335 V C -0.455 175.634 176.094 -0.008 0.000 1.087 335 V CA -1.015 61.279 62.300 -0.010 0.000 0.982 335 V CB 2.406 34.221 31.823 -0.013 0.000 1.039 335 V HN 0.680 nan 8.190 nan 0.000 0.437 336 M N 2.893 122.489 119.600 -0.007 0.000 2.129 336 M HA 0.518 4.998 4.480 0.000 0.000 0.348 336 M C 0.622 176.918 176.300 -0.007 0.000 1.116 336 M CA -0.079 55.217 55.300 -0.006 0.000 1.022 336 M CB 1.382 33.979 32.600 -0.005 0.000 1.599 336 M HN 0.970 nan 8.290 nan 0.000 0.449 337 R N 1.544 122.041 120.500 -0.007 0.000 2.102 337 R HA 0.100 4.440 4.340 0.000 0.000 0.208 337 R C -0.336 175.961 176.300 -0.006 0.000 1.131 337 R CA 0.785 56.881 56.100 -0.007 0.000 1.054 337 R CB 0.781 31.076 30.300 -0.008 0.000 0.954 337 R HN 0.623 nan 8.270 nan 0.000 0.465 338 D N 1.226 121.623 120.400 -0.005 0.000 2.849 338 D HA 0.121 4.762 4.640 0.000 0.000 0.314 338 D C -1.043 175.254 176.300 -0.004 0.000 1.210 338 D CA -0.052 53.946 54.000 -0.004 0.000 0.756 338 D CB 0.897 41.695 40.800 -0.004 0.000 1.222 338 D HN 0.191 nan 8.370 nan 0.000 0.521 339 D N -0.174 120.224 120.400 -0.004 0.000 3.077 339 D HA -0.206 4.434 4.640 0.000 0.000 0.217 339 D C 0.455 176.753 176.300 -0.004 0.000 1.162 339 D CA 1.150 55.148 54.000 -0.003 0.000 0.943 339 D CB -0.399 40.400 40.800 -0.003 0.000 1.122 339 D HN 0.227 nan 8.370 nan 0.000 0.413 340 K N 0.900 121.297 120.400 -0.004 0.000 2.221 340 K HA 0.307 4.627 4.320 0.000 0.000 0.258 340 K C -0.200 176.396 176.600 -0.005 0.000 0.944 340 K CA -0.352 55.932 56.287 -0.005 0.000 0.823 340 K CB 1.086 33.583 32.500 -0.005 0.000 1.113 340 K HN -0.066 nan 8.250 nan 0.000 0.431 341 Q N 3.374 123.170 119.800 -0.005 0.000 2.286 341 Q HA 0.163 4.503 4.340 0.000 0.000 0.265 341 Q C -0.564 175.432 176.000 -0.007 0.000 1.080 341 Q CA 0.129 55.928 55.803 -0.006 0.000 0.906 341 Q CB 0.344 29.079 28.738 -0.005 0.000 1.227 341 Q HN 0.364 nan 8.270 nan 0.000 0.409 342 L N 2.390 123.608 121.223 -0.008 0.000 2.307 342 L HA 0.356 4.696 4.340 0.000 0.000 0.284 342 L C 0.081 176.945 176.870 -0.010 0.000 1.023 342 L CA -0.544 54.290 54.840 -0.009 0.000 0.810 342 L CB 1.771 43.824 42.059 -0.010 0.000 1.231 342 L HN 0.437 nan 8.230 nan 0.000 0.423 343 T N 4.726 119.274 114.554 -0.010 0.000 2.747 343 T HA 0.500 4.850 4.350 0.000 0.000 0.301 343 T C 0.070 174.762 174.700 -0.012 0.000 0.952 343 T CA -0.368 61.726 62.100 -0.011 0.000 0.983 343 T CB 0.073 68.935 68.868 -0.009 0.000 0.930 343 T HN 0.243 nan 8.240 nan 0.000 0.494 344 L N 3.058 124.271 121.223 -0.015 0.000 2.375 344 L HA 0.515 4.856 4.340 0.000 0.000 0.268 344 L C 0.456 177.315 176.870 -0.018 0.000 1.058 344 L CA -1.046 53.784 54.840 -0.017 0.000 0.803 344 L CB 0.807 42.854 42.059 -0.021 0.000 1.212 344 L HN 0.442 nan 8.230 nan 0.000 0.451 345 Q N 1.362 121.151 119.800 -0.018 0.000 2.333 345 Q HA 0.538 4.878 4.340 0.000 0.000 0.265 345 Q C -1.025 174.962 176.000 -0.022 0.000 0.989 345 Q CA -0.457 55.335 55.803 -0.018 0.000 0.842 345 Q CB 2.813 31.543 28.738 -0.014 0.000 1.262 345 Q HN 0.470 nan 8.270 nan 0.000 0.451 346 V N 1.532 121.431 119.914 -0.024 0.000 2.604 346 V HA 0.611 4.731 4.120 0.000 0.000 0.305 346 V C -0.825 175.253 176.094 -0.027 0.000 1.043 346 V CA -0.157 62.124 62.300 -0.032 0.000 0.888 346 V CB 2.101 33.896 31.823 -0.046 0.000 0.995 346 V HN 0.718 nan 8.190 nan 0.000 0.429 347 T N 8.352 122.890 114.554 -0.027 0.000 2.743 347 T HA 0.508 4.858 4.350 0.000 0.000 0.292 347 T C -0.032 174.657 174.700 -0.018 0.000 0.972 347 T CA -0.255 61.836 62.100 -0.017 0.000 0.967 347 T CB 0.553 69.415 68.868 -0.010 0.000 0.926 347 T HN 0.578 nan 8.240 nan 0.000 0.459 348 I N 4.170 124.735 120.570 -0.007 0.000 2.618 348 I HA 0.121 4.291 4.170 0.000 0.000 0.284 348 I C 0.856 176.992 176.117 0.032 0.000 1.146 348 I CA 0.157 61.460 61.300 0.004 0.000 1.425 348 I CB 0.229 38.241 38.000 0.019 0.000 1.383 348 I HN 0.668 nan 8.210 nan 0.000 0.562 349 Q N 4.968 124.807 119.800 0.064 0.000 2.252 349 Q HA 0.432 4.772 4.340 0.000 0.000 0.256 349 Q C -0.491 175.607 176.000 0.164 0.000 1.020 349 Q CA -0.919 54.950 55.803 0.110 0.000 0.913 349 Q CB 1.350 30.171 28.738 0.137 0.000 1.286 349 Q HN 0.472 nan 8.270 nan 0.000 0.480 350 E N 0.411 120.679 120.200 0.113 0.000 2.354 350 E HA 0.059 4.409 4.350 0.000 0.000 0.269 350 E C -1.050 175.582 176.600 0.053 0.000 1.036 350 E CA -0.299 56.162 56.400 0.101 0.000 0.876 350 E CB 0.425 30.160 29.700 0.058 0.000 1.009 350 E HN 0.425 nan 8.360 nan 0.000 0.416 351 Y N 3.356 123.624 120.300 -0.053 0.000 2.721 351 Y HA -0.008 4.542 4.550 0.000 0.000 0.329 351 Y C -1.682 174.063 175.900 -0.258 0.000 1.211 351 Y CA -0.678 57.265 58.100 -0.261 0.000 1.512 351 Y CB 0.410 38.783 38.460 -0.145 0.000 1.249 351 Y HN 0.432 nan 8.280 nan 0.000 0.549 352 P HA 0.388 nan 4.420 nan 0.000 0.285 352 P C -1.325 175.943 177.300 -0.053 0.000 1.280 352 P CA -0.749 62.245 63.100 -0.177 0.000 0.862 352 P CB 1.094 32.624 31.700 -0.284 0.000 1.153 353 A N 1.237 124.036 122.820 -0.036 0.000 2.609 353 A HA 0.318 4.638 4.320 0.000 0.000 0.232 353 A C 0.528 178.112 177.584 -0.000 0.000 1.041 353 A CA 1.197 53.228 52.037 -0.010 0.000 0.753 353 A CB -1.597 17.393 19.000 -0.016 0.000 0.966 353 A HN 0.752 nan 8.150 nan 0.000 0.510 354 T N 0.000 114.555 114.554 0.001 0.000 3.816 354 T HA 0.000 4.350 4.350 0.000 0.000 0.228 354 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 354 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658